3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid

C16H22N2O3 — CID 61162416

IUPAC3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CCNC2CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-12-2-6-14(7-3-12)18(11-9-16(20)21)15(19)8-10-17-13-4-5-13/h2-3,6-7,13,17H,4-5,8-11H2,1H3,(H,20,21)
InChIKeyOMWLCDJKHAYDAJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.94
Rot. Bonds8

About 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid

3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid (PubChem CID 61162416) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
PubChem CID61162416
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CCNC2CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-12-2-6-14(7-3-12)18(11-9-16(20)21)15(19)8-10-17-13-4-5-13/h2-3,6-7,13,17H,4-5,8-11H2,1H3,(H,20,21)
InChIKeyOMWLCDJKHAYDAJ-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(4-methyl-N-(5-oxopyrrolidine-2-carbonyl)anilino)propanoic acid
CID 60844380
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-[3-(cyclopropylamino)propanoyl-ethylamino]propanoic acid
CID 62328828
N-benzyl-3-(cyclopentylamino)-N-phenylpropanamide
CID 109013738
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid (CID 61162416) is 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)CCNC2CC2)cc1.
What is the InChIKey of 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid?
The InChIKey is OMWLCDJKHAYDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-2-6-14(7-3-12)18(11-9-16(20)21)15(19)8-10-17-13-4-5-13/h2-3,6-7,13,17H,4-5,8-11H2,1H3,(H,20,21).
What are the key properties of 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid?
3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 61162416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).