(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide

C12H16ClFN2O — CID 61180794

IUPAC(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-3-7(2)11(15)12(17)16-10-5-4-8(13)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyOQJJLQXPNNBKEN-CPCISQLKSA-N
MW258.72 g/mol
LogP2.79
Rot. Bonds4

About (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide

(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide (PubChem CID 61180794) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
PubChem CID61180794
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-3-7(2)11(15)12(17)16-10-5-4-8(13)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyOQJJLQXPNNBKEN-CPCISQLKSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide (CID 61180794) is (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide?
The InChIKey is OQJJLQXPNNBKEN-CPCISQLKSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-3-7(2)11(15)12(17)16-10-5-4-8(13)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide has a molecular weight of 258.72 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide is sourced from PubChem (CID 61180794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).