(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 115339681

IUPAC(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-3-10(2)14(16)15(20)17-12-6-4-5-11(9-12)7-8-13(18)19/h4-10,14H,3,16H2,1-2H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyGGTHSMXFLNKFAU-BQYQJAHWSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds6

About (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115339681) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
PubChem CID115339681
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-3-10(2)14(16)15(20)17-12-6-4-5-11(9-12)7-8-13(18)19/h4-10,14H,3,16H2,1-2H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyGGTHSMXFLNKFAU-BQYQJAHWSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
N-[3-[[(2S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61250751

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid (CID 115339681) is (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid is CCC(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is GGTHSMXFLNKFAU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-10(2)14(16)15(20)17-12-6-4-5-11(9-12)7-8-13(18)19/h4-10,14H,3,16H2,1-2H3,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).