deuteriomethyl 2-(benzylamino)butanoate

C12H17NO2 — CID 170776143

IUPACdeuteriomethyl 2-(benzylamino)butanoate
SMILES[2H]COC(=O)C(CC)NCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/i2D
InChIKeyVKXJALJQJXRIBP-VMNATFBRSA-N
MW208.28 g/mol
LogP1.73
Rot. Bonds6

About deuteriomethyl 2-(benzylamino)butanoate

deuteriomethyl 2-(benzylamino)butanoate (PubChem CID 170776143) has the molecular formula C12H17NO2 and a molecular weight of 208.28 g/mol. Its IUPAC name is deuteriomethyl 2-(benzylamino)butanoate.

Molecular Properties

Compound Namedeuteriomethyl 2-(benzylamino)butanoate
PubChem CID170776143
Molecular FormulaC12H17NO2
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Namedeuteriomethyl 2-(benzylamino)butanoate
SMILES[2H]COC(=O)C(CC)NCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/i2D
InChIKeyVKXJALJQJXRIBP-VMNATFBRSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze deuteriomethyl 2-(benzylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lacosamide
CID 219078
Spm-6953
CID 10634426
N-benzyl-2-acetamido-3-methoxypropionamide
CID 21634109
2-(Benzylamino)acetic acid
CID 86965
N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
N-(Phenylmethyl)aspartic acid
CID 21714
(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
D-Leucine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449732
Methyl 3-(N-benzylamino)propionate
CID 423871
N-Benzylglycine ethyl ester
CID 80908
Ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
Methyl n-acetyl-d-phenylalaninate
CID 704003

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 2-(benzylamino)butanoate?
The IUPAC name of deuteriomethyl 2-(benzylamino)butanoate (CID 170776143) is deuteriomethyl 2-(benzylamino)butanoate.
What is the SMILES notation for deuteriomethyl 2-(benzylamino)butanoate?
The canonical SMILES for deuteriomethyl 2-(benzylamino)butanoate is [2H]COC(=O)C(CC)NCc1ccccc1.
What is the InChIKey of deuteriomethyl 2-(benzylamino)butanoate?
The InChIKey is VKXJALJQJXRIBP-VMNATFBRSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/i2D.
What are the key properties of deuteriomethyl 2-(benzylamino)butanoate?
deuteriomethyl 2-(benzylamino)butanoate has a molecular weight of 208.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 2-(benzylamino)butanoate is sourced from PubChem (CID 170776143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).