(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid

C14H18N2O5 — CID 70628674

IUPAC(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-2-21-14(20)11(7-8-12(17)18)16-13(19)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyYSHLFYLOZPCKTD-NSHDSACASA-N
MW294.31 g/mol
LogP0.80
Rot. Bonds7

About (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid

(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 70628674) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID70628674
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C14H18N2O5/c1-2-21-14(20)11(7-8-12(17)18)16-13(19)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyYSHLFYLOZPCKTD-NSHDSACASA-N
XLogP0.80
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 143710212
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 70628674) is (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N)cc1.
What is the InChIKey of (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is YSHLFYLOZPCKTD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-21-14(20)11(7-8-12(17)18)16-13(19)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid?
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 70628674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).