(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid

C11H12ClNO8S — CID 121268828

IUPAC(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid
SMILESCC[C@H](OC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H12ClNO8S/c1-2-7(10(15)16)21-11(17)13-6-3-5(12)4-8(9(6)14)22(18,19)20/h3-4,7,14H,2H2,1H3,(H,13,17)(H,15,16)(H,18,19,20)/t7-/m0/s1
InChIKeyFDGFAQIOYACBME-ZETCQYMHSA-N
MW353.74 g/mol
LogP1.70
Rot. Bonds5

About (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid

(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid (PubChem CID 121268828) has the molecular formula C11H12ClNO8S and a molecular weight of 353.74 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid
PubChem CID121268828
Molecular FormulaC11H12ClNO8S
Molecular Weight353.74 g/mol
Exact Mass353.00
IUPAC Name(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid
SMILESCC[C@H](OC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H12ClNO8S/c1-2-7(10(15)16)21-11(17)13-6-3-5(12)4-8(9(6)14)22(18,19)20/h3-4,7,14H,2H2,1H3,(H,13,17)(H,15,16)(H,18,19,20)/t7-/m0/s1
InChIKeyFDGFAQIOYACBME-ZETCQYMHSA-N
XLogP1.70
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
CID 175493972
3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89346565
3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89449897
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 71542641
N-(3,5-dichloro-2-hydroxyphenyl)-2-methylbutanamide
CID 22082160
3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89449869
N-(3,5-dichloro-2-hydroxyphenyl)-2-phenylbutanamide
CID 107675571
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
CID 169346820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid (CID 121268828) is (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid is CC[C@H](OC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid?
The InChIKey is FDGFAQIOYACBME-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClNO8S/c1-2-7(10(15)16)21-11(17)13-6-3-5(12)4-8(9(6)14)22(18,19)20/h3-4,7,14H,2H2,1H3,(H,13,17)(H,15,16)(H,18,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid?
(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid has a molecular weight of 353.74 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid is sourced from PubChem (CID 121268828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).