3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene

C24H38N2O4S — CID 142055783

IUPAC3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
SMILESC=CC.CCCS/C(C)=C(\N)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C
InChIInChI=1S/C21H32N2O4S.C3H6/c1-6-9-28-15(5)19(22)20(24)23-12-17-10-16(8-7-14(17)4)11-18(21(25)26)27-13(2)3;1-3-2/h7-8,10,13,18H,6,9,11-12,22H2,1-5H3,(H,23,24)(H,25,26);3H,1H2,2H3/b19-15-;
InChIKeyDFBWZWIXIWBDDM-HVENRQQKSA-N
MW450.65 g/mol
LogP4.56
Rot. Bonds11

About 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene

3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene (PubChem CID 142055783) has the molecular formula C24H38N2O4S and a molecular weight of 450.65 g/mol. Its IUPAC name is 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene.

Molecular Properties

Compound Name3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
PubChem CID142055783
Molecular FormulaC24H38N2O4S
Molecular Weight450.65 g/mol
Exact Mass450.26
IUPAC Name3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
SMILESC=CC.CCCS/C(C)=C(\N)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C
InChIInChI=1S/C21H32N2O4S.C3H6/c1-6-9-28-15(5)19(22)20(24)23-12-17-10-16(8-7-14(17)4)11-18(21(25)26)27-13(2)3;1-3-2/h7-8,10,13,18H,6,9,11-12,22H2,1-5H3,(H,23,24)(H,25,26);3H,1H2,2H3/b19-15-;
InChIKeyDFBWZWIXIWBDDM-HVENRQQKSA-N
XLogP4.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
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
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 142176281
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[(2E,4E)-2-ethenyl-3-methyl-5-propoxyhepta-2,4-dienoyl]amino]methyl]-2,5-dimethyl-4-propylphenyl]-2-propan-2-yloxypropanoic acid
CID 142176137
(2S)-2-amino-3-[3-(fluoromethyl)-4-methylphenyl]propanoic acid
CID 144937817
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
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-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The IUPAC name of 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene (CID 142055783) is 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene.
What is the SMILES notation for 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The canonical SMILES for 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene is C=CC.CCCS/C(C)=C(\N)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C.
What is the InChIKey of 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
The InChIKey is DFBWZWIXIWBDDM-HVENRQQKSA-N. The full InChI is InChI=1S/C21H32N2O4S.C3H6/c1-6-9-28-15(5)19(22)20(24)23-12-17-10-16(8-7-14(17)4)11-18(21(25)26)27-13(2)3;1-3-2/h7-8,10,13,18H,6,9,11-12,22H2,1-5H3,(H,23,24)(H,25,26);3H,1H2,2H3/b19-15-;.
What are the key properties of 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene?
3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene has a molecular weight of 450.65 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene is sourced from PubChem (CID 142055783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).