(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid

C13H24N2O4 — CID 61436131

IUPAC(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)14-13(18)15(3)8-10-6-4-5-7-19-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyDENWVZWRQGWTLI-DTIOYNMSSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds5

About (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid

(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 61436131) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID61436131
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)14-13(18)15(3)8-10-6-4-5-7-19-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyDENWVZWRQGWTLI-DTIOYNMSSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 61436131) is (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)N(C)CC1CCCCO1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is DENWVZWRQGWTLI-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)14-13(18)15(3)8-10-6-4-5-7-19-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 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-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61436131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).