(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

C11H22N2O4 — CID 104553217

IUPAC(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(C)C(C)CO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)5-9(10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyBQGBJYYOLUPSQW-GKAPJAKFSA-N
MW246.31 g/mol
LogP0.51
Rot. Bonds6

About (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 104553217) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID104553217
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(C)C(C)CO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)5-9(10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyBQGBJYYOLUPSQW-GKAPJAKFSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic 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

4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103
(2R)-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]pentanoic acid
CID 107566606
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 113426163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (CID 104553217) is (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N(C)C(C)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is BQGBJYYOLUPSQW-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(2)5-9(10(15)16)12-11(17)13(4)8(3)6-14/h7-9,14H,5-6H2,1-4H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 104553217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).