3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid

C15H22N2O3 — CID 80543975

IUPAC3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)C(C)CCN
InChIInChI=1S/C15H22N2O3/c1-11-5-3-4-6-13(11)17(10-8-14(18)19)15(20)12(2)7-9-16/h3-6,12H,7-10,16H2,1-2H3,(H,18,19)
InChIKeyCTSBNXXORHVUOG-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.79
Rot. Bonds7

About 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid

3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid (PubChem CID 80543975) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
PubChem CID80543975
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)C(C)CCN
InChIInChI=1S/C15H22N2O3/c1-11-5-3-4-6-13(11)17(10-8-14(18)19)15(20)12(2)7-9-16/h3-6,12H,7-10,16H2,1-2H3,(H,18,19)
InChIKeyCTSBNXXORHVUOG-UHFFFAOYSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
N-ethyl-2-methyl-N-(2-methylphenyl)pentanamide
CID 2890658
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
CID 115866973
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764433
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid (CID 80543975) is 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)C(C)CCN.
What is the InChIKey of 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid?
The InChIKey is CTSBNXXORHVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-5-3-4-6-13(11)17(10-8-14(18)19)15(20)12(2)7-9-16/h3-6,12H,7-10,16H2,1-2H3,(H,18,19).
What are the key properties of 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid?
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 80543975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).