(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

C16H16ClNO4 — CID 119368356

IUPAC(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H16ClNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-5-3-4-6-11(10)17/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyYYSHDEGUYIPHFU-CQSZACIVSA-N
MW321.76 g/mol
LogP3.44
Rot. Bonds5

About (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119368356) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119368356
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C16H16ClNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-5-3-4-6-11(10)17/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyYYSHDEGUYIPHFU-CQSZACIVSA-N
XLogP3.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chlorophenyl)-N-(1-phenylethyl)furan-2-carboxamide
CID 5262420
5-(2-chlorophenyl)-N-(5-methylhexan-2-yl)furan-2-carboxamide
CID 16560702
5-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)furan-2-carboxamide
CID 18161050
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
5-(2-chlorophenyl)-N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]furan-2-carboxamide
CID 97137892
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 94317037
(2R)-2-amino-3-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]propanoic acid
CID 166627868
5-(2-chlorophenyl)-N-[2-(methylamino)propyl]furan-2-carboxamide;hydrochloride
CID 120827077
5-(2-chlorophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 119368356) is (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YYSHDEGUYIPHFU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-5-3-4-6-11(10)17/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 321.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).