3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid

C17H23NO3 — CID 60825762

IUPAC3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(/C=C/C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)8-9-15(19)18(17(2,3)4)11-10-16(20)21/h5-9,12H,10-11H2,1-4H3,(H,20,21)/b9-8+
InChIKeyFPRCMHLZMWASJL-CMDGGOBGSA-N
MW289.38 g/mol
LogP3.11
Rot. Bonds5

About 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid

3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 60825762) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID60825762
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(/C=C/C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)8-9-15(19)18(17(2,3)4)11-10-16(20)21/h5-9,12H,10-11H2,1-4H3,(H,20,21)/b9-8+
InChIKeyFPRCMHLZMWASJL-CMDGGOBGSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.11
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-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-tert-butylamino]propanoic acid
CID 115343546
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
3-[acetyl(tert-butyl)amino]-N-(3-methylphenyl)propanamide
CID 113122510
(E)-N-(5-hydroxypentyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 107202427
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 60825762) is 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid is Cc1cccc(/C=C/C(=O)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is FPRCMHLZMWASJL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-6-5-7-14(12-13)8-9-15(19)18(17(2,3)4)11-10-16(20)21/h5-9,12H,10-11H2,1-4H3,(H,20,21)/b9-8+.
What are the key properties of 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 60825762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).