(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid

C10H12ClN3O7S — CID 53377991

IUPAC(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C10H12ClN3O7S/c11-4-1-6(8(15)7(2-4)22(19,20)21)14-10(18)13-3-5(12)9(16)17/h1-2,5,15H,3,12H2,(H,16,17)(H2,13,14,18)(H,19,20,21)/t5-/m0/s1
InChIKeyBDPDCRHPZJCOEU-YFKPBYRVSA-N
MW353.74 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid

(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid (PubChem CID 53377991) has the molecular formula C10H12ClN3O7S and a molecular weight of 353.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid
PubChem CID53377991
Molecular FormulaC10H12ClN3O7S
Molecular Weight353.74 g/mol
Exact Mass353.01
IUPAC Name(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C10H12ClN3O7S/c11-4-1-6(8(15)7(2-4)22(19,20)21)14-10(18)13-3-5(12)9(16)17/h1-2,5,15H,3,12H2,(H,16,17)(H2,13,14,18)(H,19,20,21)/t5-/m0/s1
InChIKeyBDPDCRHPZJCOEU-YFKPBYRVSA-N
XLogP-0.17
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.74
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
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

CID 53377769
CID 53377769
CID 89346541
CID 89346541
CID 89449907
CID 89449907
CID 71542722
CID 71542722
CID 76026312
CID 76026312
CID 76026313
CID 76026313
CID 89346565
CID 89346565
CID 192787
CID 192787
CID 45275684
CID 45275684
CID 53374668
CID 53374668
CID 53374669
CID 53374669
CID 53374670
CID 53374670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid (CID 53377991) is (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid is N[C@@H](CNC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid?
The InChIKey is BDPDCRHPZJCOEU-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12ClN3O7S/c11-4-1-6(8(15)7(2-4)22(19,20)21)14-10(18)13-3-5(12)9(16)17/h1-2,5,15H,3,12H2,(H,16,17)(H2,13,14,18)(H,19,20,21)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid?
(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid has a molecular weight of 353.74 g/mol, XLogP of -0.17, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 53377991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).