methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H38N2O8S — CID 102353893

IUPACmethyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O8S/c1-9-33-21(29)19(27-23(31)35-25(5,6)7)15-36-17-12-10-16(11-13-17)14-18(20(28)32-8)26-22(30)34-24(2,3)4/h10-13,18-19H,9,14-15H2,1-8H3,(H,26,30)(H,27,31)/t18-,19-/m0/s1
InChIKeySEVHXXQZCXVBDY-OALUTQOASA-N
MW526.65 g/mol
LogP3.84
Rot. Bonds10

About methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102353893) has the molecular formula C25H38N2O8S and a molecular weight of 526.65 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102353893
Molecular FormulaC25H38N2O8S
Molecular Weight526.65 g/mol
Exact Mass526.23
IUPAC Namemethyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O8S/c1-9-33-21(29)19(27-23(31)35-25(5,6)7)15-36-17-12-10-16(11-13-17)14-18(20(28)32-8)26-22(30)34-24(2,3)4/h10-13,18-19H,9,14-15H2,1-8H3,(H,26,30)(H,27,31)/t18-,19-/m0/s1
InChIKeySEVHXXQZCXVBDY-OALUTQOASA-N
XLogP3.84
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102353893) is methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CSc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SEVHXXQZCXVBDY-OALUTQOASA-N. The full InChI is InChI=1S/C25H38N2O8S/c1-9-33-21(29)19(27-23(31)35-25(5,6)7)15-36-17-12-10-16(11-13-17)14-18(20(28)32-8)26-22(30)34-24(2,3)4/h10-13,18-19H,9,14-15H2,1-8H3,(H,26,30)(H,27,31)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 526.65 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102353893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).