methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate

C26H34N2O7 — CID 172789618

IUPACmethyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)CC(NC(=O)OC(C)(C)C)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H34N2O7/c1-25(2,3)35-24(31)27-22(34-17-18-10-8-7-9-11-18)16-21(29)28-26(4,23(30)33-6)19-12-14-20(32-5)15-13-19/h7-15,22H,16-17H2,1-6H3,(H,27,31)(H,28,29)/t22?,26-/m0/s1
InChIKeyPJNFTMHXOPXGQU-XGCAABAXSA-N
MW486.57 g/mol
LogP3.66
Rot. Bonds10

About methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate

methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate (PubChem CID 172789618) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
PubChem CID172789618
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Namemethyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)CC(NC(=O)OC(C)(C)C)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H34N2O7/c1-25(2,3)35-24(31)27-22(34-17-18-10-8-7-9-11-18)16-21(29)28-26(4,23(30)33-6)19-12-14-20(32-5)15-13-19/h7-15,22H,16-17H2,1-6H3,(H,27,31)(H,28,29)/t22?,26-/m0/s1
InChIKeyPJNFTMHXOPXGQU-XGCAABAXSA-N
XLogP3.66
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
CID 11811960
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate (CID 172789618) is methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate is COC(=O)[C@@](C)(NC(=O)CC(NC(=O)OC(C)(C)C)OCc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
The InChIKey is PJNFTMHXOPXGQU-XGCAABAXSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-25(2,3)35-24(31)27-22(34-17-18-10-8-7-9-11-18)16-21(29)28-26(4,23(30)33-6)19-12-14-20(32-5)15-13-19/h7-15,22H,16-17H2,1-6H3,(H,27,31)(H,28,29)/t22?,26-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate?
methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate has a molecular weight of 486.57 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methoxyphenyl)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]propanoate is sourced from PubChem (CID 172789618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).