(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid

C12H16N2O6 — CID 107822062

IUPAC(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCNC(=O)c1ccoc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H16N2O6/c15-5-2-9(12(18)19)14-10(16)1-4-13-11(17)8-3-6-20-7-8/h3,6-7,9,15H,1-2,4-5H2,(H,13,17)(H,14,16)(H,18,19)/t9-/m0/s1
InChIKeyHJHAWCCDALADFK-VIFPVBQESA-N
MW284.27 g/mol
LogP-0.65
Rot. Bonds8

About (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid

(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 107822062) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
PubChem CID107822062
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCNC(=O)c1ccoc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H16N2O6/c15-5-2-9(12(18)19)14-10(16)1-4-13-11(17)8-3-6-20-7-8/h3,6-7,9,15H,1-2,4-5H2,(H,13,17)(H,14,16)(H,18,19)/t9-/m0/s1
InChIKeyHJHAWCCDALADFK-VIFPVBQESA-N
XLogP-0.65
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid
CID 61243124
N-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-oxopropyl]furan-3-carboxamide
CID 106353047
(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 61136349
N-[3-(3-hydroxypropylamino)-3-oxopropyl]furan-3-carboxamide
CID 43427988
N-[3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropyl]furan-3-carboxamide
CID 103725537
N-[3-[[2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 46438456
N-[3-oxo-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propyl]furan-3-carboxamide
CID 46431327
N-[3-oxo-3-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]propyl]furan-3-carboxamide
CID 38858069
N-(3-bromobutyl)furan-3-carboxamide
CID 114312390
N-[3-(2,4-difluoroanilino)-3-oxopropyl]furan-3-carboxamide
CID 38764774
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid (CID 107822062) is (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid is O=C(CCNC(=O)c1ccoc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is HJHAWCCDALADFK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O6/c15-5-2-9(12(18)19)14-10(16)1-4-13-11(17)8-3-6-20-7-8/h3,6-7,9,15H,1-2,4-5H2,(H,13,17)(H,14,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid?
(2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(furan-3-carbonylamino)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).