2AW

6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

Created:	2013-09-16
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	0

2D diagram of 2AW

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Chemical Component Summary
Name	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[(2R,3S)-2-methyl-4-oxidanyl-4-oxidanylidene-3-(3-oxidanylidenepropylamino)-2-sulfino-butoxy]-6-oxidanylidene-hexanoic acid
Formula	C₁₄ H₂₃ N O₉ S
Molecular Weight	381.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
SMILES	CACTVS	3.385	C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O
Canonical SMILES	CACTVS	3.385	C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O
InChI	InChI	1.03	InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
InChIKey	InChI	1.03	XJDMDWLRMVEPAR-JSGCOSHPSA-N

Related Resource References

Resource Name	Reference
PubChem	117071898

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