(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid

C11H14ClNO4 — CID 61144631

IUPAC(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-11(2,3)8(10(15)16)13-9(14)6-4-5-7(12)17-6/h4-5,8H,1-3H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyIPGCVZRZWIFNLE-MRVPVSSYSA-N
MW259.69 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61144631) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61144631
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-11(2,3)8(10(15)16)13-9(14)6-4-5-7(12)17-6/h4-5,8H,1-3H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyIPGCVZRZWIFNLE-MRVPVSSYSA-N
XLogP2.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Furan-2-carbonyl)-amino]-propionic acid
CID 2827446
Furoyl-Leucine
CID 774282
(2S)-2-[(furan-2-yl)formamido]propanoic acid
CID 792932
2-[(Furan-2-yl)formamido]-3-methylbutanoic acid
CID 2827436
N-(2-Furoyl)leucine
CID 2882178
tert-butyl N-[1-(5-chlorofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 71924418
tert-butyl N-[1-[(5-chlorofuran-2-carbonyl)amino]-2-methylpropan-2-yl]carbamate
CID 71986087
2-[(Furan-2-yl)formamido]butanoic acid
CID 3192751
(2S)-2-(furan-2-carbonylamino)-3-methylpentanoic acid
CID 2816278
2-[(Furan-2-carbonyl)-amino]-pentanoic acid
CID 2927164
5-chloro-N-(3-propan-2-yloxypropyl)furan-2-carboxamide
CID 45802396
5-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
CID 45802486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 61144631) is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc(Cl)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is IPGCVZRZWIFNLE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-11(2,3)8(10(15)16)13-9(14)6-4-5-7(12)17-6/h4-5,8H,1-3H3,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 259.69 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).