(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid

C20H21NO3 — CID 102299586

IUPAC(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid
SMILESCC(C)[C@H](N/C(=C\C(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-14(2)19(20(23)24)21-17(15-9-5-3-6-10-15)13-18(22)16-11-7-4-8-12-16/h3-14,19,21H,1-2H3,(H,23,24)/b17-13-/t19-/m0/s1
InChIKeyILLNRFDCDIRDPY-LYDJUCFBSA-N
MW323.39 g/mol
LogP3.61
Rot. Bonds7

About (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid

(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid (PubChem CID 102299586) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid
PubChem CID102299586
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid
SMILESCC(C)[C@H](N/C(=C\C(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-14(2)19(20(23)24)21-17(15-9-5-3-6-10-15)13-18(22)16-11-7-4-8-12-16/h3-14,19,21H,1-2H3,(H,23,24)/b17-13-/t19-/m0/s1
InChIKeyILLNRFDCDIRDPY-LYDJUCFBSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]acetic acid
CID 102299581
(E)-3-phenyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]prop-2-enamide
CID 51411566
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3988388
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid (CID 102299586) is (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid is CC(C)[C@H](N/C(=C\C(=O)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid?
The InChIKey is ILLNRFDCDIRDPY-LYDJUCFBSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)19(20(23)24)21-17(15-9-5-3-6-10-15)13-18(22)16-11-7-4-8-12-16/h3-14,19,21H,1-2H3,(H,23,24)/b17-13-/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 102299586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).