benzyl (2S)-2-amino-3-ethylpentanoate

C14H21NO2 — CID 139415997

IUPACbenzyl (2S)-2-amino-3-ethylpentanoate
SMILESCCC(CC)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-12(4-2)13(15)14(16)17-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,15H2,1-2H3/t13-/m0/s1
InChIKeyHSCHAKCHTVFIDB-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds6

About benzyl (2S)-2-amino-3-ethylpentanoate

benzyl (2S)-2-amino-3-ethylpentanoate (PubChem CID 139415997) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-ethylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-ethylpentanoate
PubChem CID139415997
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebenzyl (2S)-2-amino-3-ethylpentanoate
SMILESCCC(CC)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-12(4-2)13(15)14(16)17-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,15H2,1-2H3/t13-/m0/s1
InChIKeyHSCHAKCHTVFIDB-ZDUSSCGKSA-N
XLogP2.49
TPSA52.32 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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 3,4-dimethylhexanoate
CID 123356915

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-ethylpentanoate?
The IUPAC name of benzyl (2S)-2-amino-3-ethylpentanoate (CID 139415997) is benzyl (2S)-2-amino-3-ethylpentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-ethylpentanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-ethylpentanoate is CCC(CC)[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-ethylpentanoate?
The InChIKey is HSCHAKCHTVFIDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-12(4-2)13(15)14(16)17-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-ethylpentanoate?
benzyl (2S)-2-amino-3-ethylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-ethylpentanoate is sourced from PubChem (CID 139415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).