2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid

C19H27NO2 — CID 67640387

IUPAC2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
SMILESCC(C)=CCN(CC=C(C)C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO2/c1-15(2)10-12-20(13-11-16(3)4)18(19(21)22)14-17-8-6-5-7-9-17/h5-11,18H,12-14H2,1-4H3,(H,21,22)
InChIKeyOUZARQLYAOWOET-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.92
Rot. Bonds8

About 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid

2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid (PubChem CID 67640387) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
PubChem CID67640387
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
SMILESCC(C)=CCN(CC=C(C)C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO2/c1-15(2)10-12-20(13-11-16(3)4)18(19(21)22)14-17-8-6-5-7-9-17/h5-11,18H,12-14H2,1-4H3,(H,21,22)
InChIKeyOUZARQLYAOWOET-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.92
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

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid (CID 67640387) is 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid is CC(C)=CCN(CC=C(C)C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid?
The InChIKey is OUZARQLYAOWOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-15(2)10-12-20(13-11-16(3)4)18(19(21)22)14-17-8-6-5-7-9-17/h5-11,18H,12-14H2,1-4H3,(H,21,22).
What are the key properties of 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid?
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67640387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).