benzyl (2S)-2-(benzylamino)butanoate

C18H21NO2 — CID 59758756

IUPACbenzyl (2S)-2-(benzylamino)butanoate
SMILESCC[C@H](NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-17(19-13-15-9-5-3-6-10-15)18(20)21-14-16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3/t17-/m0/s1
InChIKeyYOHQWUQPFXCTLX-KRWDZBQOSA-N
MW283.37 g/mol
LogP3.30
Rot. Bonds7

About benzyl (2S)-2-(benzylamino)butanoate

benzyl (2S)-2-(benzylamino)butanoate (PubChem CID 59758756) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is benzyl (2S)-2-(benzylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(benzylamino)butanoate
PubChem CID59758756
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namebenzyl (2S)-2-(benzylamino)butanoate
SMILESCC[C@H](NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-17(19-13-15-9-5-3-6-10-15)18(20)21-14-16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3/t17-/m0/s1
InChIKeyYOHQWUQPFXCTLX-KRWDZBQOSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

deuteriomethyl 2-(benzylamino)butanoate
CID 170776143
(2S)-2-(benzylamino)butanamide
CID 131998527
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
CID 22016839
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
benzyl 2-(benzylamino)-2-(4-hydroxyphenyl)acetate
CID 140987113
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
ethyl 2-[[2-(benzylamino)-2-oxoethyl]amino]butanoate
CID 64669138
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
CID 54161606

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(benzylamino)butanoate?
The IUPAC name of benzyl (2S)-2-(benzylamino)butanoate (CID 59758756) is benzyl (2S)-2-(benzylamino)butanoate.
What is the SMILES notation for benzyl (2S)-2-(benzylamino)butanoate?
The canonical SMILES for benzyl (2S)-2-(benzylamino)butanoate is CC[C@H](NCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(benzylamino)butanoate?
The InChIKey is YOHQWUQPFXCTLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-17(19-13-15-9-5-3-6-10-15)18(20)21-14-16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-(benzylamino)butanoate?
benzyl (2S)-2-(benzylamino)butanoate has a molecular weight of 283.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(benzylamino)butanoate is sourced from PubChem (CID 59758756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).