2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid

C20H22N2O5 — CID 2885582

IUPAC2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C20H22N2O5/c1-13(2)11-16(20(25)26)22-18(23)15(12-14-7-4-3-5-8-14)21-19(24)17-9-6-10-27-17/h3-10,12-13,16H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyRZEPHDIOWHZEQV-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.67
Rot. Bonds8

About 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid

2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 2885582) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID2885582
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C20H22N2O5/c1-13(2)11-16(20(25)26)22-18(23)15(12-14-7-4-3-5-8-14)21-19(24)17-9-6-10-27-17/h3-10,12-13,16H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyRZEPHDIOWHZEQV-UHFFFAOYSA-N
XLogP2.67
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
(2R)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 7493686
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 6360930
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 7261460
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
(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
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid (CID 2885582) is 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is RZEPHDIOWHZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(2)11-16(20(25)26)22-18(23)15(12-14-7-4-3-5-8-14)21-19(24)17-9-6-10-27-17/h3-10,12-13,16H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 2885582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).