[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate

C13H18N2O3 — CID 175581620

IUPAC[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCCC[C@H](OC(=O)NCc1ccccc1)C(N)=O
InChIInChI=1S/C13H18N2O3/c1-2-6-11(12(14)16)18-13(17)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,14,16)(H,15,17)/t11-/m0/s1
InChIKeyLFYYYVVUWWKXJQ-NSHDSACASA-N
MW250.30 g/mol
LogP1.57
Rot. Bonds6

About [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate

[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 175581620) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID175581620
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCCC[C@H](OC(=O)NCc1ccccc1)C(N)=O
InChIInChI=1S/C13H18N2O3/c1-2-6-11(12(14)16)18-13(17)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,14,16)(H,15,17)/t11-/m0/s1
InChIKeyLFYYYVVUWWKXJQ-NSHDSACASA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
2-ethylpentyl N-benzylcarbamate
CID 58269941
benzene;ethyl N-benzylcarbamate
CID 67715166
[(1S)-2-amino-1-cyclopropyl-2-oxoethyl] N-benzylcarbamate
CID 175144883
2-amino-N-benzylpentanamide
CID 11020044
2-aminohexyl N-benzylcarbamate
CID 142770372
N-benzyl-2-hydroxypentanamide
CID 141058656
3-hydroxybutyl N-benzylcarbamate
CID 142744474
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
1-N,1-N,3-N,3-N-tetrabenzyl-2-propylpropane-1,1,3,3-tetracarboxamide
CID 3942749

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate (CID 175581620) is [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate is CCC[C@H](OC(=O)NCc1ccccc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is LFYYYVVUWWKXJQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-6-11(12(14)16)18-13(17)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,14,16)(H,15,17)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate?
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 250.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 175581620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).