(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid

C13H17NO6S — CID 104965009

IUPAC(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H17NO6S/c1-3-21(19,20)10-7-5-4-6-9(10)12(16)14-11(8(2)15)13(17)18/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyYXDHVPDYHVRPRV-KCJUWKMLSA-N
MW315.35 g/mol
LogP0.04
Rot. Bonds6

About (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965009) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID104965009
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H17NO6S/c1-3-21(19,20)10-7-5-4-6-9(10)12(16)14-11(8(2)15)13(17)18/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1
InChIKeyYXDHVPDYHVRPRV-KCJUWKMLSA-N
XLogP0.04
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038
N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
2-ethylsulfonyl-N-(2-hydroxypentyl)benzamide
CID 115700538
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid (CID 104965009) is (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid is CCS(=O)(=O)c1ccccc1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is YXDHVPDYHVRPRV-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-21(19,20)10-7-5-4-6-9(10)12(16)14-11(8(2)15)13(17)18/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).