3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid

C16H21NO5 — CID 71915558

IUPAC3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)C2CC2)cc(OC)c1C
InChIInChI=1S/C16H21NO5/c1-9-13(21-2)6-11(7-14(9)22-3)16(20)17-12(8-15(18)19)10-4-5-10/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJURNAHYOFWRLTI-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.00
Rot. Bonds7

About 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid

3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid (PubChem CID 71915558) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid
PubChem CID71915558
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)C2CC2)cc(OC)c1C
InChIInChI=1S/C16H21NO5/c1-9-13(21-2)6-11(7-14(9)22-3)16(20)17-12(8-15(18)19)10-4-5-10/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJURNAHYOFWRLTI-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-3,5-dimethoxy-4-methylbenzamide;hydrochloride
CID 119592013
3-cyclopropyl-3-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoic acid
CID 81368722
N-(2-amino-1-cyclopropylethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119616315
3-[(4-chlorobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81362129
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
N-(1-hydroxy-4-methylpentan-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 61246474
3-acetamido-N-(2-amino-1-cyclopropylethyl)-4,5-dimethoxybenzamide;hydrochloride
CID 119613286
3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid
CID 81361728
3,5-dimethoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 2557457
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-methylbenzamide
CID 81485984
N-(2-amino-1-cyclopropylethyl)-3-bromo-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119614778
3-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 62675124

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid (CID 71915558) is 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid is COc1cc(C(=O)NC(CC(=O)O)C2CC2)cc(OC)c1C.
What is the InChIKey of 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid?
The InChIKey is JURNAHYOFWRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9-13(21-2)6-11(7-14(9)22-3)16(20)17-12(8-15(18)19)10-4-5-10/h6-7,10,12H,4-5,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid?
3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 71915558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).