(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid

C19H22N2O6S — CID 89178882

IUPAC(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
SMILESCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1N
InChIInChI=1S/C19H22N2O6S/c1-2-27-19(23)17(11-12-28(24,25)26)21-18(22)15-9-4-3-7-13(15)14-8-5-6-10-16(14)20/h3-10,17H,2,11-12,20H2,1H3,(H,21,22)(H,24,25,26)/t17-/m0/s1
InChIKeyAXTJLCIEQQZJIP-KRWDZBQOSA-N
MW406.46 g/mol
LogP1.88
Rot. Bonds8

About (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid

(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid (PubChem CID 89178882) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
PubChem CID89178882
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
SMILESCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1N
InChIInChI=1S/C19H22N2O6S/c1-2-27-19(23)17(11-12-28(24,25)26)21-18(22)15-9-4-3-7-13(15)14-8-5-6-10-16(14)20/h3-10,17H,2,11-12,20H2,1H3,(H,21,22)(H,24,25,26)/t17-/m0/s1
InChIKeyAXTJLCIEQQZJIP-KRWDZBQOSA-N
XLogP1.88
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
CID 87372260
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The IUPAC name of (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid (CID 89178882) is (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The canonical SMILES for (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid is CCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1N.
What is the InChIKey of (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The InChIKey is AXTJLCIEQQZJIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-2-27-19(23)17(11-12-28(24,25)26)21-18(22)15-9-4-3-7-13(15)14-8-5-6-10-16(14)20/h3-10,17H,2,11-12,20H2,1H3,(H,21,22)(H,24,25,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid has a molecular weight of 406.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 89178882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).