4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid

C15H21ClN2O3 — CID 122002394

IUPAC4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(2)14(11-6-3-4-7-12(11)16)18-15(21)17-9-5-8-13(19)20/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYTSHDEVPXZISTR-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.20
Rot. Bonds7

About 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid

4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid (PubChem CID 122002394) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
PubChem CID122002394
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-10(2)14(11-6-3-4-7-12(11)16)18-15(21)17-9-5-8-13(19)20/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYTSHDEVPXZISTR-UHFFFAOYSA-N
XLogP3.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[1-(2-chlorophenyl)-2-methylpropyl]-3-(3-hydroxybutyl)urea
CID 111414339
1-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836525
1-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836526
4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
CID 94157556
(2R)-2-[[(1R)-1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 124844009
4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
CID 122003514
1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71856881
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
2-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119327061

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid (CID 122002394) is 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid is CC(C)C(NC(=O)NCCCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
The InChIKey is YTSHDEVPXZISTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)14(11-6-3-4-7-12(11)16)18-15(21)17-9-5-8-13(19)20/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid?
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122002394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).