(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C24H30N2O6 — CID 20576122

IUPAC(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(C)c1
InChIInChI=1S/C24H30N2O6/c1-16-13-18(10-11-21(16)27)9-6-12-25-19(15-22(28)29)23(30)26-20(24(31)32-2)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20,25,27H,6,9,12,14-15H2,1-2H3,(H,26,30)(H,28,29)/t19-,20-/m0/s1
InChIKeyQYEDKKQGOYUZOH-PMACEKPBSA-N
MW442.51 g/mol
LogP1.97
Rot. Bonds12

About (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 20576122) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID20576122
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(C)c1
InChIInChI=1S/C24H30N2O6/c1-16-13-18(10-11-21(16)27)9-6-12-25-19(15-22(28)29)23(30)26-20(24(31)32-2)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20,25,27H,6,9,12,14-15H2,1-2H3,(H,26,30)(H,28,29)/t19-,20-/m0/s1
InChIKeyQYEDKKQGOYUZOH-PMACEKPBSA-N
XLogP1.97
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 87756096
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
CID 157478756
(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 174801081
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[3-(4-methoxyphenyl)butylamino]-4-oxobutanoic acid
CID 69258063
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 20576122) is (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(C)c1.
What is the InChIKey of (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QYEDKKQGOYUZOH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-16-13-18(10-11-21(16)27)9-6-12-25-19(15-22(28)29)23(30)26-20(24(31)32-2)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19-20,25,27H,6,9,12,14-15H2,1-2H3,(H,26,30)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 442.51 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).