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

C13H18N2O5 — CID 119359772

IUPAC(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)c1ccoc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-4-5-20-6-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyPLNVTZHKZDROOO-HTLJXXAVSA-N
MW282.30 g/mol
LogP0.62
Rot. Bonds6

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

(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid (PubChem CID 119359772) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
PubChem CID119359772
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)c1ccoc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O5/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-4-5-20-6-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyPLNVTZHKZDROOO-HTLJXXAVSA-N
XLogP0.62
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

(2R)-2-[2-(furan-3-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 119363522
2-[2-(furan-3-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 119188091
N-(3-oxobutan-2-yl)furan-3-carboxamide
CID 64997031
(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 61136349
2-[2-(furan-3-carbonylamino)propanoylamino]-2-methylbutanoic acid
CID 119199037
N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 94032663
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 119626005
N-[(2R)-1-(cyclooctylamino)-1-oxopropan-2-yl]furan-3-carboxamide
CID 94170401
N-[(2S)-1-[[(1R)-1-cyano-3-methylbutyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 95299394
2-benzyl-3-[2-(furan-3-carbonylamino)propanoylamino]propanoic acid
CID 119233505
N-[1-oxo-1-(3-phenylbutylamino)propan-2-yl]furan-3-carboxamide
CID 51103926
N-[1-[(2-amino-2-phenylethyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 119527496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid (CID 119359772) is (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid is CC(NC(=O)c1ccoc1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
The InChIKey is PLNVTZHKZDROOO-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-4-5-20-6-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).