2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid

C16H21NO3 — CID 43387348

IUPAC2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-4-14(16(19)20)17-15(18)10-7-12-5-8-13(9-6-12)11(2)3/h5-11,14H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-7+
InChIKeyHADRETRXAFRQKP-JXMROGBWSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid

2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43387348) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43387348
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-4-14(16(19)20)17-15(18)10-7-12-5-8-13(9-6-12)11(2)3/h5-11,14H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-7+
InChIKeyHADRETRXAFRQKP-JXMROGBWSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43387348) is 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is HADRETRXAFRQKP-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-14(16(19)20)17-15(18)10-7-12-5-8-13(9-6-12)11(2)3/h5-11,14H,4H2,1-3H3,(H,17,18)(H,19,20)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43387348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).