4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid

C14H20N2O3 — CID 60854184

IUPAC4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCNC(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)15-7-6-13(17)16-12-8-11(14(18)19)5-4-10(12)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUNUMNYJHYGWONK-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.02
Rot. Bonds6

About 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid

4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid (PubChem CID 60854184) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
PubChem CID60854184
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCNC(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)15-7-6-13(17)16-12-8-11(14(18)19)5-4-10(12)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUNUMNYJHYGWONK-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
4-methyl-3-(propanoylamino)benzoic acid
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3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
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4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 119219410
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid (CID 60854184) is 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCNC(C)C.
What is the InChIKey of 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
The InChIKey is UNUMNYJHYGWONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)15-7-6-13(17)16-12-8-11(14(18)19)5-4-10(12)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid?
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 60854184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).