(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C20H22N2O6 — CID 7438808

IUPAC(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H22N2O6/c1-12(2)17(20(25)26)22-18(23)15(21-19(24)16-5-4-10-28-16)11-13-6-8-14(27-3)9-7-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/b15-11-/t17-/m0/s1
InChIKeyIKBGXEWYJIFXGR-HKBKRHGFSA-N
MW386.40 g/mol
LogP2.28
Rot. Bonds8

About (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 7438808) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID7438808
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H22N2O6/c1-12(2)17(20(25)26)22-18(23)15(21-19(24)16-5-4-10-28-16)11-13-6-8-14(27-3)9-7-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/b15-11-/t17-/m0/s1
InChIKeyIKBGXEWYJIFXGR-HKBKRHGFSA-N
XLogP2.28
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5338409
methyl (Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 2180781
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
ethyl (2R)-2-[[(E)-3-(4-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-methylbutanoate
CID 7493804
N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919
(2R)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 7392132
2-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2885582
(2R)-2-[[(Z)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 2269454
N-[1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2839706
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 7438808) is (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is IKBGXEWYJIFXGR-HKBKRHGFSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(2)17(20(25)26)22-18(23)15(21-19(24)16-5-4-10-28-16)11-13-6-8-14(27-3)9-7-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/b15-11-/t17-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 386.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7438808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).