3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid

C15H22N2O3 — CID 122010578

IUPAC3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
SMILESCC(C)c1cccc(CNC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11(2)13-6-4-5-12(9-13)10-16-15(20)17(3)8-7-14(18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQSNYUUFBDIFJBA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.43
Rot. Bonds6

About 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid

3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid (PubChem CID 122010578) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
PubChem CID122010578
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
SMILESCC(C)c1cccc(CNC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-11(2)13-6-4-5-12(9-13)10-16-15(20)17(3)8-7-14(18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQSNYUUFBDIFJBA-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
1-methyl-3-[(3-propan-2-ylphenyl)methyl]urea
CID 58988184
3-[2,3-diphenylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122005203
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122011600
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
CID 54910960
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid (CID 122010578) is 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid is CC(C)c1cccc(CNC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is QSNYUUFBDIFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)13-6-4-5-12(9-13)10-16-15(20)17(3)8-7-14(18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid?
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122010578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).