3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid

C15H22N2O4 — CID 66001412

IUPAC3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(21,10-13(18)19)11-17-14(20)16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLNJVUUAJLWYMQU-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.14
Rot. Bonds8

About 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid (PubChem CID 66001412) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
PubChem CID66001412
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(21,10-13(18)19)11-17-14(20)16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLNJVUUAJLWYMQU-UHFFFAOYSA-N
XLogP1.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.14
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

3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-hydroxy-3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 66001214
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 95983781
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 113213370
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
CID 66001112
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 99980805
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid (CID 66001412) is 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)NCCCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid?
The InChIKey is LNJVUUAJLWYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(21,10-13(18)19)11-17-14(20)16-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,21H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66001412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).