2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid

C15H21ClN2O3 — CID 65221297

IUPAC2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(NC(=O)NCC(C(=O)O)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-9(2)13(14(19)20)8-17-15(21)18-10(3)11-4-6-12(16)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJLYPLAXMVYRKRS-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.06
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid

2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65221297) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65221297
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(NC(=O)NCC(C(=O)O)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-9(2)13(14(19)20)8-17-15(21)18-10(3)11-4-6-12(16)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJLYPLAXMVYRKRS-UHFFFAOYSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220451
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219401
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
1-[1-(4-chlorophenyl)ethyl]-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 110911346
2-chloro-N-[1-(4-chlorophenyl)ethylcarbamoyl]propanamide
CID 54964405

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid (CID 65221297) is 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid is CC(NC(=O)NCC(C(=O)O)C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is JLYPLAXMVYRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)13(14(19)20)8-17-15(21)18-10(3)11-4-6-12(16)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid?
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).