3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid

C15H22N2O5 — CID 129414649

IUPAC3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@H](C)NC(=O)c1ccco1
InChIInChI=1S/C15H22N2O5/c1-10(2)9-17(7-6-13(18)19)15(21)11(3)16-14(20)12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyPIAWIEPFHYUCQH-NSHDSACASA-N
MW310.35 g/mol
LogP1.36
Rot. Bonds8

About 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid

3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 129414649) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID129414649
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@H](C)NC(=O)c1ccco1
InChIInChI=1S/C15H22N2O5/c1-10(2)9-17(7-6-13(18)19)15(21)11(3)16-14(20)12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyPIAWIEPFHYUCQH-NSHDSACASA-N
XLogP1.36
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
CID 120536344
N-[1-[ethyl(2-hydroxyethyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60653730
N-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51147843
N-[1-[2-hydroxyethyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60652573
2-[tert-butyl-[2-(furan-2-carbonylamino)propanoyl]amino]acetic acid
CID 79262022
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
2-[2-(furan-2-carbonylamino)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 120517994
2-[ethyl-[2-(furan-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62818067
N-[1-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51143508
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 119384374
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]furan-2-carboxamide;hydrochloride
CID 119384373
N-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid (CID 129414649) is 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)[C@H](C)NC(=O)c1ccco1.
What is the InChIKey of 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is PIAWIEPFHYUCQH-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(2)9-17(7-6-13(18)19)15(21)11(3)16-14(20)12-5-4-8-22-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid?
3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(furan-2-carbonylamino)propanoyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 129414649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).