(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane

C24H34N2O7 — CID 157478756

IUPAC(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
SMILESC.C.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C22H26N2O7.2CH4/c1-30-19-9-8-15(11-18(19)25)13-23-16(12-20(26)27)21(28)24-17(22(29)31-2)10-14-6-4-3-5-7-14;;/h3-9,11,16-17,23,25H,10,12-13H2,1-2H3,(H,24,28)(H,26,27);2*1H4/t16-,17-;;/m0../s1
InChIKeyBVXINRATPFCQTJ-SZKOKKDDSA-N
MW462.54 g/mol
LogP2.51
Rot. Bonds11

About (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane

(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane (PubChem CID 157478756) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane.

Molecular Properties

Compound Name(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
PubChem CID157478756
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
SMILESC.C.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C22H26N2O7.2CH4/c1-30-19-9-8-15(11-18(19)25)13-23-16(12-20(26)27)21(28)24-17(22(29)31-2)10-14-6-4-3-5-7-14;;/h3-9,11,16-17,23,25H,10,12-13H2,1-2H3,(H,24,28)(H,26,27);2*1H4/t16-,17-;;/m0../s1
InChIKeyBVXINRATPFCQTJ-SZKOKKDDSA-N
XLogP2.51
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 174801081
(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-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
CID 88626910
CID 88626910
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane?
The IUPAC name of (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane (CID 157478756) is (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane.
What is the SMILES notation for (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane?
The canonical SMILES for (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane is C.C.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCc1ccc(OC)c(O)c1.
What is the InChIKey of (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane?
The InChIKey is BVXINRATPFCQTJ-SZKOKKDDSA-N. The full InChI is InChI=1S/C22H26N2O7.2CH4/c1-30-19-9-8-15(11-18(19)25)13-23-16(12-20(26)27)21(28)24-17(22(29)31-2)10-14-6-4-3-5-7-14;;/h3-9,11,16-17,23,25H,10,12-13H2,1-2H3,(H,24,28)(H,26,27);2*1H4/t16-,17-;;/m0../s1.
What are the key properties of (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane?
(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane has a molecular weight of 462.54 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane is sourced from PubChem (CID 157478756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).