SA2

(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE

Created:	2006-06-09
Last modified:	2024-09-27

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5 entries where SA2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	0

2D diagram of SA2

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Chemical Component Summary
Name	(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE
Synonyms	4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
Systematic Name (OpenEye OEToolkits)	(2S,3R)-4-(5-hydroxy-5-oxo-pentanoyl)oxy-3-methyl-2-[[(E)-3-oxoprop-1-enyl]amino]-3-sulfino-butanoic acid
Formula	C₁₃ H₁₉ N O₉ S
Molecular Weight	365.356
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(S(=O)O)(C(C(=O)O)N\C=C\C=O)C)CCCC(=O)O
SMILES	CACTVS	3.341	C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)C(O)=O)[S](O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(=O)O
Canonical SMILES	CACTVS	3.341	C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)[S@](=O)O
InChI	InChI	1.03	InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
InChIKey	InChI	1.03	ZLJAMSCQNNEARN-QDZHIHTESA-N

Related Resource References

Resource Name	Reference
PubChem	49867632

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