(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H27N3O6 — CID 120694592

IUPAC(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(NC(=O)c1ccco1)C(C)C)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-10(2)8-12(18(25)26)20-14(22)9-19-17(24)15(11(3)4)21-16(23)13-6-5-7-27-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t12-,15?/m0/s1
InChIKeyRZHSFQLFROJMHZ-SFVWDYPZSA-N
MW381.43 g/mol
LogP0.77
Rot. Bonds10

About (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694592) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694592
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(NC(=O)c1ccco1)C(C)C)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-10(2)8-12(18(25)26)20-14(22)9-19-17(24)15(11(3)4)21-16(23)13-6-5-7-27-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t12-,15?/m0/s1
InChIKeyRZHSFQLFROJMHZ-SFVWDYPZSA-N
XLogP0.77
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[3-(furan-2-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43092601
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002051
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18240273
N-[1-(1-hydroxybutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 110878208
N-[(2S)-1-(2-benzylsulfanylethylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24548221
N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78797273
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
(2R)-2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363496
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120694592) is (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C(NC(=O)c1ccco1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is RZHSFQLFROJMHZ-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-10(2)8-12(18(25)26)20-14(22)9-19-17(24)15(11(3)4)21-16(23)13-6-5-7-27-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t12-,15?/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 381.43 g/mol, XLogP of 0.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).