benzyl (3S)-3-(benzylamino)-4-methylpentanoate

C20H25NO2 — CID 101135569

IUPACbenzyl (3S)-3-(benzylamino)-4-methylpentanoate
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-16(2)19(21-14-17-9-5-3-6-10-17)13-20(22)23-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/t19-/m0/s1
InChIKeyUGAMZKGSMQPALU-IBGZPJMESA-N
MW311.43 g/mol
LogP3.93
Rot. Bonds8

About benzyl (3S)-3-(benzylamino)-4-methylpentanoate

benzyl (3S)-3-(benzylamino)-4-methylpentanoate (PubChem CID 101135569) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is benzyl (3S)-3-(benzylamino)-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(benzylamino)-4-methylpentanoate
PubChem CID101135569
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namebenzyl (3S)-3-(benzylamino)-4-methylpentanoate
SMILESCC(C)[C@H](CC(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-16(2)19(21-14-17-9-5-3-6-10-17)13-20(22)23-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/t19-/m0/s1
InChIKeyUGAMZKGSMQPALU-IBGZPJMESA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(benzylamino)-4-methylpentanoate?
The IUPAC name of benzyl (3S)-3-(benzylamino)-4-methylpentanoate (CID 101135569) is benzyl (3S)-3-(benzylamino)-4-methylpentanoate.
What is the SMILES notation for benzyl (3S)-3-(benzylamino)-4-methylpentanoate?
The canonical SMILES for benzyl (3S)-3-(benzylamino)-4-methylpentanoate is CC(C)[C@H](CC(=O)OCc1ccccc1)NCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(benzylamino)-4-methylpentanoate?
The InChIKey is UGAMZKGSMQPALU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO2/c1-16(2)19(21-14-17-9-5-3-6-10-17)13-20(22)23-15-18-11-7-4-8-12-18/h3-12,16,19,21H,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (3S)-3-(benzylamino)-4-methylpentanoate?
benzyl (3S)-3-(benzylamino)-4-methylpentanoate has a molecular weight of 311.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(benzylamino)-4-methylpentanoate is sourced from PubChem (CID 101135569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).