(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid

C11H14N2O6S — CID 87371196

IUPAC(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
SMILESNc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H14N2O6S/c12-8-4-2-1-3-7(8)10(14)13-9(11(15)16)5-6-20(17,18)19/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t9-/m0/s1
InChIKeyLNYJUWIUMNWUDM-VIFPVBQESA-N
MW302.31 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid

(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid (PubChem CID 87371196) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
PubChem CID87371196
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
SMILESNc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H14N2O6S/c12-8-4-2-1-3-7(8)10(14)13-9(11(15)16)5-6-20(17,18)19/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t9-/m0/s1
InChIKeyLNYJUWIUMNWUDM-VIFPVBQESA-N
XLogP-0.27
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
CID 57078416
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
CID 158216878
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid (CID 87371196) is (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid is Nc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid?
The InChIKey is LNYJUWIUMNWUDM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O6S/c12-8-4-2-1-3-7(8)10(14)13-9(11(15)16)5-6-20(17,18)19/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)(H,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid has a molecular weight of 302.31 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 87371196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).