(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid

C10H13NO4 — CID 104978924

IUPAC(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1coc(C)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-8(10(13)14)11-9(12)7-4-6(2)15-5-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyQPSHGVAIRDSBOW-QMMMGPOBSA-N
MW211.22 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid

(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid (PubChem CID 104978924) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
PubChem CID104978924
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1coc(C)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-8(10(13)14)11-9(12)7-4-6(2)15-5-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyQPSHGVAIRDSBOW-QMMMGPOBSA-N
XLogP1.18
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114818817
(2R)-3-methyl-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 1273432
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-methylfuran-3-carboxamide
CID 114820691
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
5-methyl-N-(3-oxobutan-2-yl)furan-3-carboxamide
CID 114820799
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119361530
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid (CID 104978924) is (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid is CC[C@H](NC(=O)c1coc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid?
The InChIKey is QPSHGVAIRDSBOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-8(10(13)14)11-9(12)7-4-6(2)15-5-7/h4-5,8H,3H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid?
(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104978924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).