3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene

C30H39NO3 — CID 142176187

IUPAC3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
SMILESC=CC.CC/C=C(\C#Cc1ccc(C)cc1)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C
InChIInChI=1S/C27H33NO3.C3H6/c1-6-7-25(15-14-22-11-8-20(4)9-12-22)28-18-24-16-23(13-10-21(24)5)17-26(27(29)30)31-19(2)3;1-3-2/h7-13,16,19,26,28H,6,17-18H2,1-5H3,(H,29,30);3H,1H2,2H3/b25-7+;
InChIKeyWDSRQQNXKBUZNL-WBOBJGEMSA-N
MW461.65 g/mol
LogP6.35
Rot. Bonds9

About 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene

3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene (PubChem CID 142176187) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene.

Molecular Properties

Compound Name3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
PubChem CID142176187
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
SMILESC=CC.CC/C=C(\C#Cc1ccc(C)cc1)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C
InChIInChI=1S/C27H33NO3.C3H6/c1-6-7-25(15-14-22-11-8-20(4)9-12-22)28-18-24-16-23(13-10-21(24)5)17-26(27(29)30)31-19(2)3;1-3-2/h7-13,16,19,26,28H,6,17-18H2,1-5H3,(H,29,30);3H,1H2,2H3/b25-7+;
InChIKeyWDSRQQNXKBUZNL-WBOBJGEMSA-N
XLogP6.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142055783
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane
CID 142055703
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 142176281
ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142193293

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The IUPAC name of 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene (CID 142176187) is 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene.
What is the SMILES notation for 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The canonical SMILES for 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene is C=CC.CC/C=C(\C#Cc1ccc(C)cc1)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C.
What is the InChIKey of 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The InChIKey is WDSRQQNXKBUZNL-WBOBJGEMSA-N. The full InChI is InChI=1S/C27H33NO3.C3H6/c1-6-7-25(15-14-22-11-8-20(4)9-12-22)28-18-24-16-23(13-10-21(24)5)17-26(27(29)30)31-19(2)3;1-3-2/h7-13,16,19,26,28H,6,17-18H2,1-5H3,(H,29,30);3H,1H2,2H3/b25-7+;.
What are the key properties of 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene has a molecular weight of 461.65 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene is sourced from PubChem (CID 142176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).