(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C13H16ClNO6 — CID 82813821

IUPAC(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O
InChIInChI=1S/C13H16ClNO6/c1-13(2,3)21-10(16)6-7(12(18)19)15-11(17)8-4-5-9(14)20-8/h4-5,7H,6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyAXZOSMVRXDGFNI-ZETCQYMHSA-N
MW317.73 g/mol
LogP1.85
Rot. Bonds5

About (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 82813821) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID82813821
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O
InChIInChI=1S/C13H16ClNO6/c1-13(2,3)21-10(16)6-7(12(18)19)15-11(17)8-4-5-9(14)20-8/h4-5,7H,6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyAXZOSMVRXDGFNI-ZETCQYMHSA-N
XLogP1.85
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61144631
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174588414
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid
CID 82813726
5-chloro-N-(2-hydroxy-2-methylpropyl)furan-2-carboxamide
CID 65109429
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
(2R)-4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 28778450
5-chloro-N-(2-hydroxy-2,3-dimethylbutyl)furan-2-carboxamide
CID 111483845
(2R)-4-amino-2-[(5-bromofuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 30118248
4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 43183438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 82813821) is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is AXZOSMVRXDGFNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-13(2,3)21-10(16)6-7(12(18)19)15-11(17)8-4-5-9(14)20-8/h4-5,7H,6H2,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 317.73 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 82813821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).