4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid

C12H24N2O4 — CID 122022670

IUPAC4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCC(=O)O)C(C)(C)O
InChIInChI=1S/C12H24N2O4/c1-8(2)10(12(3,4)18)14-11(17)13-7-5-6-9(15)16/h8,10,18H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyIJNIWWOKRUDEKW-JTQLQIEISA-N
MW260.33 g/mol
LogP0.95
Rot. Bonds7

About 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid

4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid (PubChem CID 122022670) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
PubChem CID122022670
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCCC(=O)O)C(C)(C)O
InChIInChI=1S/C12H24N2O4/c1-8(2)10(12(3,4)18)14-11(17)13-7-5-6-9(15)16/h8,10,18H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyIJNIWWOKRUDEKW-JTQLQIEISA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
CID 122022104
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 54958611
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
N,N'-bis[(3R)-2-hydroxy-2,4-dimethylpentan-3-yl]propanediamide
CID 87653467
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid (CID 122022670) is 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCCCC(=O)O)C(C)(C)O.
What is the InChIKey of 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid?
The InChIKey is IJNIWWOKRUDEKW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O4/c1-8(2)10(12(3,4)18)14-11(17)13-7-5-6-9(15)16/h8,10,18H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid?
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).