(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid

C13H18N2O5 — CID 61136349

IUPAC(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(=O)c1ccoc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(2)11(13(18)19)15-10(16)3-5-14-12(17)9-4-6-20-7-9/h4,6-8,11H,3,5H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyJBOZJTMXTYGAHY-NSHDSACASA-N
MW282.30 g/mol
LogP0.62
Rot. Bonds7

About (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136349) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
PubChem CID61136349
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(=O)c1ccoc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(2)11(13(18)19)15-10(16)3-5-14-12(17)9-4-6-20-7-9/h4,6-8,11H,3,5H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyJBOZJTMXTYGAHY-NSHDSACASA-N
XLogP0.62
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46438456
2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
CID 61243124
(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
CID 107822062
N-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-oxopropyl]furan-3-carboxamide
CID 106353047
(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119359772
3-methyl-2-[3-(naphthalene-2-carbonylamino)propanoylamino]butanoic acid
CID 119169798
N-[3-oxo-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propyl]furan-3-carboxamide
CID 46431327
N-[3-(3-hydroxypropylamino)-3-oxopropyl]furan-3-carboxamide
CID 43427988
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
N-(3-bromobutyl)furan-3-carboxamide
CID 114312390
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
ethyl N-[1-[3-(furan-3-carbonylamino)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 46432538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid (CID 61136349) is (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCNC(=O)c1ccoc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The InChIKey is JBOZJTMXTYGAHY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)11(13(18)19)15-10(16)3-5-14-12(17)9-4-6-20-7-9/h4,6-8,11H,3,5H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).