2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid

C17H23NO3 — CID 120529846

IUPAC2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
SMILESC=CC(CC(=O)N(CC(=O)O)C(C)CC)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-4-13(3)18(12-17(20)21)16(19)11-14(5-2)15-9-7-6-8-10-15/h5-10,13-14H,2,4,11-12H2,1,3H3,(H,20,21)
InChIKeyWUCADCVOTHAUIL-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.06
Rot. Bonds8

About 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid

2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid (PubChem CID 120529846) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
PubChem CID120529846
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
SMILESC=CC(CC(=O)N(CC(=O)O)C(C)CC)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-4-13(3)18(12-17(20)21)16(19)11-14(5-2)15-9-7-6-8-10-15/h5-10,13-14H,2,4,11-12H2,1,3H3,(H,20,21)
InChIKeyWUCADCVOTHAUIL-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
CID 138014405
(3S)-3-phenylpent-4-enoic acid
CID 92981953
2-[2-methoxyethyl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120516172
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
2-[3-phenylpentanoyl(propan-2-yl)amino]acetic acid
CID 119198466
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
2-[(3-amino-3-phenylpropanoyl)-propan-2-ylamino]acetic acid
CID 61160864
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
2-[butan-2-yl-[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 60829928

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid (CID 120529846) is 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid is C=CC(CC(=O)N(CC(=O)O)C(C)CC)c1ccccc1.
What is the InChIKey of 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid?
The InChIKey is WUCADCVOTHAUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-13(3)18(12-17(20)21)16(19)11-14(5-2)15-9-7-6-8-10-15/h5-10,13-14H,2,4,11-12H2,1,3H3,(H,20,21).
What are the key properties of 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid?
2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid is sourced from PubChem (CID 120529846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).