(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid

C14H20ClNO2 — CID 70067547

IUPAC(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18)16(3)9-11-6-4-5-7-12(11)15/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeySKPZDBYUGWAJAA-ZDUSSCGKSA-N
MW269.77 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid

(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid (PubChem CID 70067547) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
PubChem CID70067547
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18)16(3)9-11-6-4-5-7-12(11)15/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeySKPZDBYUGWAJAA-ZDUSSCGKSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetic acid
CID 61416812
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 63074913
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetamide
CID 46678627
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 46801717
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
CID 54010435
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 62411724
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
CID 23645759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid (CID 70067547) is (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid?
The InChIKey is SKPZDBYUGWAJAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18)16(3)9-11-6-4-5-7-12(11)15/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70067547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).