3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid

C15H22N2O3 — CID 61190416

IUPAC3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-14(18)19)15(20)16-10-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIJKGJSJAMBMAJR-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.39
Rot. Bonds6

About 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid

3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61190416) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61190416
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-14(18)19)15(20)16-10-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyIJKGJSJAMBMAJR-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62992810
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
2-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61183174
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62119078
2-[(3-methylphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61205547
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
CID 64524508
2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
CID 61203436

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid (CID 61190416) is 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid is Cc1ccc(CNC(=O)N(CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is IJKGJSJAMBMAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17(9-8-14(18)19)15(20)16-10-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61190416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).