(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C19H26N2O5S — CID 24737876

IUPAC(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(NC(=O)/C=C/c2ccco2)CCCCC1)C(=O)O
InChIInChI=1S/C19H26N2O5S/c1-27-13-9-15(17(23)24)20-18(25)19(10-3-2-4-11-19)21-16(22)8-7-14-6-5-12-26-14/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,20,25)(H,21,22)(H,23,24)/b8-7+/t15-/m0/s1
InChIKeyKENIAKFFZLKQKW-KIUWMYQTSA-N
MW394.49 g/mol
LogP2.43
Rot. Bonds9

About (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 24737876) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID24737876
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(NC(=O)/C=C/c2ccco2)CCCCC1)C(=O)O
InChIInChI=1S/C19H26N2O5S/c1-27-13-9-15(17(23)24)20-18(25)19(10-3-2-4-11-19)21-16(22)8-7-14-6-5-12-26-14/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,20,25)(H,21,22)(H,23,24)/b8-7+/t15-/m0/s1
InChIKeyKENIAKFFZLKQKW-KIUWMYQTSA-N
XLogP2.43
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-[(4-methoxybenzoyl)amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 24738018
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945736
(E)-3-(furan-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62517867
(E)-3-(furan-2-yl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 51273013
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238687
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 24737876) is (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1(NC(=O)/C=C/c2ccco2)CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KENIAKFFZLKQKW-KIUWMYQTSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-27-13-9-15(17(23)24)20-18(25)19(10-3-2-4-11-19)21-16(22)8-7-14-6-5-12-26-14/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,20,25)(H,21,22)(H,23,24)/b8-7+/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 394.49 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24737876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).