3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid

C16H24N2O3 — CID 115866973

IUPAC3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)C(C)CCCN)cc1
InChIInChI=1S/C16H24N2O3/c1-12-5-7-14(8-6-12)18(11-9-15(19)20)16(21)13(2)4-3-10-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,19,20)
InChIKeySAMPVZKEIRASSE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.18
Rot. Bonds8

About 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid

3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid (PubChem CID 115866973) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
PubChem CID115866973
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)C(C)CCCN)cc1
InChIInChI=1S/C16H24N2O3/c1-12-5-7-14(8-6-12)18(11-9-15(19)20)16(21)13(2)4-3-10-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,19,20)
InChIKeySAMPVZKEIRASSE-UHFFFAOYSA-N
XLogP2.18
TPSA83.63 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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
4-amino-N-ethyl-2-methyl-N-(4-methylphenyl)butanamide
CID 80543945
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
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-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid (CID 115866973) is 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)C(C)CCCN)cc1.
What is the InChIKey of 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid?
The InChIKey is SAMPVZKEIRASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-5-7-14(8-6-12)18(11-9-15(19)20)16(21)13(2)4-3-10-17/h5-8,13H,3-4,9-11,17H2,1-2H3,(H,19,20).
What are the key properties of 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid?
3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-amino-2-methylpentanoyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 115866973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).