methyl (2S)-2-(benzylamino)-3-methylpentanoate

C14H21NO2 — CID 71027070

IUPACmethyl (2S)-2-(benzylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/t11?,13-/m0/s1
InChIKeyPTFWBRJIWLYMTF-YUZLPWPTSA-N
MW235.33 g/mol
LogP2.36
Rot. Bonds6

About methyl (2S)-2-(benzylamino)-3-methylpentanoate

methyl (2S)-2-(benzylamino)-3-methylpentanoate (PubChem CID 71027070) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylamino)-3-methylpentanoate
PubChem CID71027070
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl (2S)-2-(benzylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/t11?,13-/m0/s1
InChIKeyPTFWBRJIWLYMTF-YUZLPWPTSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578651
(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
CID 95048845
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-(benzylamino)-3-methylpentanoate (CID 71027070) is methyl (2S)-2-(benzylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(benzylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(benzylamino)-3-methylpentanoate is CCC(C)[C@H](NCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(benzylamino)-3-methylpentanoate?
The InChIKey is PTFWBRJIWLYMTF-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylamino)-3-methylpentanoate?
methyl (2S)-2-(benzylamino)-3-methylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylamino)-3-methylpentanoate is sourced from PubChem (CID 71027070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).