(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid

C17H22N2O4 — CID 2297740

IUPAC(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b14-10-/t15-/m1/s1
InChIKeyXJYDCXKKCZHEEP-BAAYTWLHSA-N
MW318.37 g/mol
LogP1.78
Rot. Bonds7

About (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 2297740) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID2297740
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b14-10-/t15-/m1/s1
InChIKeyXJYDCXKKCZHEEP-BAAYTWLHSA-N
XLogP1.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.78
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

(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
2-acetamido-N-butan-2-yl-3-phenylprop-2-enamide
CID 5008732
(2S)-2-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360595
(2S)-2-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7453155
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7353533
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
2-[[2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 2837463
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2281282
N-(3-hydrazinyl-3-oxo-1-phenylprop-1-en-2-yl)acetamide
CID 53412410
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7493686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid (CID 2297740) is (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid is CC(=O)N/C(=C\c1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is XJYDCXKKCZHEEP-BAAYTWLHSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b14-10-/t15-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 2297740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).