(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid

C8H15NO4 — CID 169440059

IUPAC(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
SMILES[2H]C([2H])([2H])COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1/i1D3
InChIKeyZAVWSNSSAROCIB-FYFSCIFKSA-N
MW192.23 g/mol
LogP0.84
Rot. Bonds5

About (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid

(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid (PubChem CID 169440059) has the molecular formula C8H15NO4 and a molecular weight of 192.23 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
PubChem CID169440059
Molecular FormulaC8H15NO4
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Name(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
SMILES[2H]C([2H])([2H])COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1/i1D3
InChIKeyZAVWSNSSAROCIB-FYFSCIFKSA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid 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

(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
CID 54083771
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
CID 131878927
3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
CID 90859610
(2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methoxycarbonylamino]butanoic acid
CID 10333440
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid (CID 169440059) is (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid is [2H]C([2H])([2H])COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid?
The InChIKey is ZAVWSNSSAROCIB-FYFSCIFKSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/t6-/m0/s1/i1D3.
What are the key properties of (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid has a molecular weight of 192.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 169440059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).