(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate

C19H19N2O5S- — CID 7261460

IUPAC(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-27-11-9-14(19(24)25)20-17(22)15(12-13-6-3-2-4-7-13)21-18(23)16-8-5-10-26-16/h2-8,10,12,14H,9,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/b15-12+/t14-/m0/s1
InChIKeyWXUKQKKNPWUHJZ-YEQVNJDRSA-M
MW387.44 g/mol
LogP1.04
Rot. Bonds9

About (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 7261460) has the molecular formula C19H19N2O5S- and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
PubChem CID7261460
Molecular FormulaC19H19N2O5S-
Molecular Weight387.44 g/mol
Exact Mass387.10
IUPAC Name(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-27-11-9-14(19(24)25)20-17(22)15(12-13-6-3-2-4-7-13)21-18(23)16-8-5-10-26-16/h2-8,10,12,14H,9,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/b15-12+/t14-/m0/s1
InChIKeyWXUKQKKNPWUHJZ-YEQVNJDRSA-M
XLogP1.04
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2887477
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
N-[3-oxo-1-phenyl-3-(prop-2-enylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 2885271
(2S)-2-[[(E)-2-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate
CID 2254854
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
(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
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2851875

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate (CID 7261460) is (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WXUKQKKNPWUHJZ-YEQVNJDRSA-M. The full InChI is InChI=1S/C19H20N2O5S/c1-27-11-9-14(19(24)25)20-17(22)15(12-13-6-3-2-4-7-13)21-18(23)16-8-5-10-26-16/h2-8,10,12,14H,9,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/b15-12+/t14-/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 387.44 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7261460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).