3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid

C16H21NO3 — CID 60844382

IUPAC3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
SMILESCC/C=C(\C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-4-5-13(3)16(20)17(11-10-15(18)19)14-8-6-12(2)7-9-14/h5-9H,4,10-11H2,1-3H3,(H,18,19)/b13-5+
InChIKeyYXGDMJWWUBIVEJ-WLRTZDKTSA-N
MW275.35 g/mol
LogP3.16
Rot. Bonds6

About 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid

3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid (PubChem CID 60844382) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
PubChem CID60844382
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
SMILESCC/C=C(\C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-4-5-13(3)16(20)17(11-10-15(18)19)14-8-6-12(2)7-9-14/h5-9H,4,10-11H2,1-3H3,(H,18,19)/b13-5+
InChIKeyYXGDMJWWUBIVEJ-WLRTZDKTSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278
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-[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
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
CID 63021821

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid (CID 60844382) is 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid is CC/C=C(\C)C(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid?
The InChIKey is YXGDMJWWUBIVEJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-13(3)16(20)17(11-10-15(18)19)14-8-6-12(2)7-9-14/h5-9H,4,10-11H2,1-3H3,(H,18,19)/b13-5+.
What are the key properties of 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid?
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid is sourced from PubChem (CID 60844382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).