methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

C24H30N2O6 — CID 10026366

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-24(2,26-23(29)32-16-18-8-6-5-7-9-18)15-21(27)25-20(22(28)31-4)14-17-10-12-19(30-3)13-11-17/h5-13,20H,14-16H2,1-4H3,(H,25,27)(H,26,29)/t20-/m0/s1
InChIKeyINBTXAXMAZTOPQ-FQEVSTJZSA-N
MW442.51 g/mol
LogP2.99
Rot. Bonds10

About methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 10026366) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
PubChem CID10026366
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-24(2,26-23(29)32-16-18-8-6-5-7-9-18)15-21(27)25-20(22(28)31-4)14-17-10-12-19(30-3)13-11-17/h5-13,20H,14-16H2,1-4H3,(H,25,27)(H,26,29)/t20-/m0/s1
InChIKeyINBTXAXMAZTOPQ-FQEVSTJZSA-N
XLogP2.99
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (CID 10026366) is methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is INBTXAXMAZTOPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-24(2,26-23(29)32-16-18-8-6-5-7-9-18)15-21(27)25-20(22(28)31-4)14-17-10-12-19(30-3)13-11-17/h5-13,20H,14-16H2,1-4H3,(H,25,27)(H,26,29)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 442.51 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 10026366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).