3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid

C15H21NO4 — CID 60831904

IUPAC3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)C(C)C)ccc1C
InChIInChI=1S/C15H21NO4/c1-10(2)16(8-7-14(17)18)15(19)12-6-5-11(3)13(9-12)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)
InChIKeyOAALHIMBWBVMPZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.33
Rot. Bonds6

About 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid

3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 60831904) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID60831904
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)C(C)C)ccc1C
InChIInChI=1S/C15H21NO4/c1-10(2)16(8-7-14(17)18)15(19)12-6-5-11(3)13(9-12)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)
InChIKeyOAALHIMBWBVMPZ-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-3-methoxy-4-methyl-N-propan-2-ylbenzamide
CID 61350677
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
2-[(3-methoxy-4-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62033906
3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid
CID 120519938
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
N-(1-amino-1-oxopropan-2-yl)-3-methoxy-N-(2-methoxyethyl)-4-methylbenzamide
CID 56781401
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid (CID 60831904) is 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid is COc1cc(C(=O)N(CCC(=O)O)C(C)C)ccc1C.
What is the InChIKey of 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is OAALHIMBWBVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)16(8-7-14(17)18)15(19)12-6-5-11(3)13(9-12)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).