2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid

C14H18N2O4 — CID 115411585

IUPAC2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)CCNC2CC2)c1
InChIInChI=1S/C14H18N2O4/c1-20-10-4-5-11(14(18)19)12(8-10)16-13(17)6-7-15-9-2-3-9/h4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUJDDFHXUDLYBNN-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.47
Rot. Bonds7

About 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid

2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid (PubChem CID 115411585) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid
PubChem CID115411585
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)CCNC2CC2)c1
InChIInChI=1S/C14H18N2O4/c1-20-10-4-5-11(14(18)19)12(8-10)16-13(17)6-7-15-9-2-3-9/h4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyUJDDFHXUDLYBNN-UHFFFAOYSA-N
XLogP1.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopentylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 109013717
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411168
2-[[cyclopropyl(propyl)carbamoyl]amino]-4-methoxybenzoic acid
CID 115412060
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid (CID 115411585) is 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)CCNC2CC2)c1.
What is the InChIKey of 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid?
The InChIKey is UJDDFHXUDLYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-10-4-5-11(14(18)19)12(8-10)16-13(17)6-7-15-9-2-3-9/h4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid?
2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).