(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

C13H16N2O5 — CID 63307180

IUPAC(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7,14H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeySAMAHTHIRAMLNK-JTQLQIEISA-N
MW280.28 g/mol
LogP-0.06
Rot. Bonds6

About (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307180) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307180
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7,14H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeySAMAHTHIRAMLNK-JTQLQIEISA-N
XLogP-0.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
CID 71358472
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63307180) is (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is SAMAHTHIRAMLNK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-12(17)7-10(13(18)19)15-11(16)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7,14H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).