(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 104903835

IUPAC(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-10(2)9-13(16)15(20)17-12-6-3-11(4-7-12)5-8-14(18)19/h3-8,10,13H,9,16H2,1-2H3,(H,17,20)(H,18,19)/b8-5+/t13-/m1/s1
InChIKeyMJTNLOJJSMCFDB-OQHXTRMZSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds6

About (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 104903835) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID104903835
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)C[C@@H](N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-10(2)9-13(16)15(20)17-12-6-3-11(4-7-12)5-8-14(18)19/h3-8,10,13H,9,16H2,1-2H3,(H,17,20)(H,18,19)/b8-5+/t13-/m1/s1
InChIKeyMJTNLOJJSMCFDB-OQHXTRMZSA-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'}

Analyze (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
CID 115342327
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
CID 139253157
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
(2S)-2-amino-4-methyl-N-(4-propan-2-yloxyphenyl)pentanamide
CID 22691065
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid (CID 104903835) is (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid is CC(C)C[C@@H](N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is MJTNLOJJSMCFDB-OQHXTRMZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)9-13(16)15(20)17-12-6-3-11(4-7-12)5-8-14(18)19/h3-8,10,13H,9,16H2,1-2H3,(H,17,20)(H,18,19)/b8-5+/t13-/m1/s1.
What are the key properties of (E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R)-2-amino-4-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-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104903835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).