(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid

C15H18N2O4 — CID 107563899

IUPAC(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-3-12(15(20)21)17-13(18)9-6-10-4-7-11(8-5-10)14(16)19/h4-9,12H,2-3H2,1H3,(H2,16,19)(H,17,18)(H,20,21)/b9-6+/t12-/m0/s1
InChIKeyBQNAMEYWDXJVFS-LZGFCCKTSA-N
MW290.32 g/mol
LogP1.17
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid

(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 107563899) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID107563899
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-3-12(15(20)21)17-13(18)9-6-10-4-7-11(8-5-10)14(16)19/h4-9,12H,2-3H2,1H3,(H2,16,19)(H,17,18)(H,20,21)/b9-6+/t12-/m0/s1
InChIKeyBQNAMEYWDXJVFS-LZGFCCKTSA-N
XLogP1.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid (CID 107563899) is (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid is CCC[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is BQNAMEYWDXJVFS-LZGFCCKTSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-12(15(20)21)17-13(18)9-6-10-4-7-11(8-5-10)14(16)19/h4-9,12H,2-3H2,1H3,(H2,16,19)(H,17,18)(H,20,21)/b9-6+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid?
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).