4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid

C10H20N2O4 — CID 122023155

IUPAC4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
SMILESCC(C)C(O)CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)8(13)6-12-10(16)11-5-3-4-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyQOHHCDSFUPUNFP-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.17
Rot. Bonds7

About 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid

4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid (PubChem CID 122023155) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
PubChem CID122023155
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
SMILESCC(C)C(O)CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H20N2O4/c1-7(2)8(13)6-12-10(16)11-5-3-4-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16)
InChIKeyQOHHCDSFUPUNFP-UHFFFAOYSA-N
XLogP0.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118
(2-hydroxy-3-methylbutyl)carbamic acid
CID 135330394
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
CID 122022670

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid (CID 122023155) is 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid is CC(C)C(O)CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid?
The InChIKey is QOHHCDSFUPUNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-7(2)8(13)6-12-10(16)11-5-3-4-9(14)15/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H2,11,12,16).
What are the key properties of 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid?
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122023155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).