3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid

C18H25NO3 — CID 120516356

IUPAC3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
SMILESC=CC(CC(=O)N(CCC(=O)O)CC(C)C)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-4-15(16-8-6-5-7-9-16)12-17(20)19(13-14(2)3)11-10-18(21)22/h4-9,14-15H,1,10-13H2,2-3H3,(H,21,22)
InChIKeyBVSKGPJOQPUUCD-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid

3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid (PubChem CID 120516356) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
PubChem CID120516356
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
SMILESC=CC(CC(=O)N(CCC(=O)O)CC(C)C)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-4-15(16-8-6-5-7-9-16)12-17(20)19(13-14(2)3)11-10-18(21)22/h4-9,14-15H,1,10-13H2,2-3H3,(H,21,22)
InChIKeyBVSKGPJOQPUUCD-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.31
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

methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
2-[2-methoxyethyl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120516172
(3S)-3-phenylpent-4-enoic acid
CID 92981953
2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120529846
3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
CID 138014405
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
6-phenyloct-7-enoic acid
CID 118941596
3-[2-hydroxypropyl-(2-phenylacetyl)amino]propanoic acid
CID 82325107

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid (CID 120516356) is 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid is C=CC(CC(=O)N(CCC(=O)O)CC(C)C)c1ccccc1.
What is the InChIKey of 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid?
The InChIKey is BVSKGPJOQPUUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-15(16-8-6-5-7-9-16)12-17(20)19(13-14(2)3)11-10-18(21)22/h4-9,14-15H,1,10-13H2,2-3H3,(H,21,22).
What are the key properties of 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid?
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid is sourced from PubChem (CID 120516356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).