3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid

C16H24N2O3 — CID 61159717

IUPAC3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CCNC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-8-15(19)18(11-9-16(20)21)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11H2,1-3H3,(H,20,21)
InChIKeyJPOMMCGHAAIRGN-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.19
Rot. Bonds8

About 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid

3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid (PubChem CID 61159717) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
PubChem CID61159717
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)CCNC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-10-8-15(19)18(11-9-16(20)21)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11H2,1-3H3,(H,20,21)
InChIKeyJPOMMCGHAAIRGN-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[3-(cyclopropylamino)propanoyl]-4-methylanilino]propanoic acid
CID 61162416
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 60938139
3-(4-methyl-N-(5-oxopyrrolidine-2-carbonyl)anilino)propanoic acid
CID 60844380

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid (CID 61159717) is 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)CCNC(C)C)cc1.
What is the InChIKey of 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid?
The InChIKey is JPOMMCGHAAIRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-10-8-15(19)18(11-9-16(20)21)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid?
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid is sourced from PubChem (CID 61159717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).