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

C9H18N2O4 — CID 104553040

IUPAC4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CO)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-7(6-12)11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyUBXYIXJYKXNPIU-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.13
Rot. Bonds6

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

4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid (PubChem CID 104553040) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
PubChem CID104553040
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
SMILESCC(CO)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-7(6-12)11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyUBXYIXJYKXNPIU-UHFFFAOYSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[1-hydroxypropan-2-yl(methyl)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

Related Compounds

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 54946641
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid
CID 122022375
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 104553076
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 104553103
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid (CID 104553040) is 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid is CC(CO)N(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
The InChIKey is UBXYIXJYKXNPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-7(6-12)11(2)9(15)10-5-3-4-8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid?
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 104553040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).