(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate

C13H18ClNO2 — CID 65127089

IUPAC(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-9(2)12(15)13(16)17-8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3/t9?,12-/m0/s1
InChIKeyQAWYWXPOTMPZDE-ACGXKRRESA-N
MW255.75 g/mol
LogP2.76
Rot. Bonds5

About (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate

(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate (PubChem CID 65127089) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
PubChem CID65127089
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-9(2)12(15)13(16)17-8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3/t9?,12-/m0/s1
InChIKeyQAWYWXPOTMPZDE-ACGXKRRESA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(4-chlorophenyl)methyl 3-methylpentanoate
CID 102077326
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropyl-3-methylpentanamide
CID 61163913
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate (CID 65127089) is (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate is CCC(C)[C@H](N)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate?
The InChIKey is QAWYWXPOTMPZDE-ACGXKRRESA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-9(2)12(15)13(16)17-8-10-4-6-11(14)7-5-10/h4-7,9,12H,3,8,15H2,1-2H3/t9?,12-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate?
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate has a molecular weight of 255.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 65127089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).