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

C11H14ClNO4 — CID 110836847

IUPAC(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1occc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-3-6(2)8(11(15)16)13-10(14)9-7(12)4-5-17-9/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1
InChIKeyCTWLVVJTSZMNDY-XPUUQOCRSA-N
MW259.69 g/mol
LogP2.16
Rot. Bonds5

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

(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 110836847) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID110836847
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1occc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO4/c1-3-6(2)8(11(15)16)13-10(14)9-7(12)4-5-17-9/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1
InChIKeyCTWLVVJTSZMNDY-XPUUQOCRSA-N
XLogP2.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoic acid
CID 106683406
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
CID 43239976
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoate
CID 106686124
(2S,3S)-3-methyl-2-[(4-methyl-1,3-oxazole-2-carbonyl)amino]pentanoic acid
CID 110835139

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid (CID 110836847) is (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1occc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is CTWLVVJTSZMNDY-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-3-6(2)8(11(15)16)13-10(14)9-7(12)4-5-17-9/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 259.69 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 110836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).