(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid

C13H17Cl2NO2 — CID 120511304

IUPAC(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-8(2)5-12(13(17)18)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyQZDMPULWQXXPJY-GFCCVEGCSA-N
MW290.19 g/mol
LogP3.58
Rot. Bonds6

About (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid

(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 120511304) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
PubChem CID120511304
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-8(2)5-12(13(17)18)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyQZDMPULWQXXPJY-GFCCVEGCSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918
2-[(5-chloro-2-fluorophenyl)methylamino]-N,4-dimethylpentanamide
CID 115762137
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 166643841
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid (CID 120511304) is (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NCc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is QZDMPULWQXXPJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-8(2)5-12(13(17)18)16-7-9-6-10(14)3-4-11(9)15/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid?
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120511304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).