4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid

C15H22N2O4 — CID 122022223

IUPAC4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
SMILESCC(CC(O)c1ccccc1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(10-13(18)12-6-3-2-4-7-12)17-15(21)16-9-5-8-14(19)20/h2-4,6-7,11,13,18H,5,8-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyKISZZMHHKKCSNV-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.66
Rot. Bonds8

About 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid

4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid (PubChem CID 122022223) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
PubChem CID122022223
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
SMILESCC(CC(O)c1ccccc1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11(10-13(18)12-6-3-2-4-7-12)17-15(21)16-9-5-8-14(19)20/h2-4,6-7,11,13,18H,5,8-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyKISZZMHHKKCSNV-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
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-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
5-(2-phenylpropylcarbamoylamino)hexanoic acid
CID 104592008
4-amino-N-(4-hydroxy-4-phenylbutan-2-yl)butanamide
CID 119337613
1-(4-hydroxy-4-phenylbutan-2-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 110025026
1-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065175
1-[(2R,4S)-4-hydroxy-4-phenylbutan-2-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97065174
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea
CID 97224446

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid (CID 122022223) is 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid is CC(CC(O)c1ccccc1)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid?
The InChIKey is KISZZMHHKKCSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(10-13(18)12-6-3-2-4-7-12)17-15(21)16-9-5-8-14(19)20/h2-4,6-7,11,13,18H,5,8-10H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid?
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122022223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).