3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C27H40N2O10S — CID 177453418

IUPAC3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCOC(=O)[C@H](CSCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O10S/c1-26(2,3)38-24(33)28-19(21(30)35-7)17-40-15-11-14-36-22(31)20(29-25(34)39-27(4,5)6)23(32)37-16-18-12-9-8-10-13-18/h8-10,12-13,19-20H,11,14-17H2,1-7H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1
InChIKeyWGPNXHAZPLIZDF-PMACEKPBSA-N
MW584.69 g/mol
LogP3.36
Rot. Bonds13

About 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 177453418) has the molecular formula C27H40N2O10S and a molecular weight of 584.69 g/mol. Its IUPAC name is 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID177453418
Molecular FormulaC27H40N2O10S
Molecular Weight584.69 g/mol
Exact Mass584.24
IUPAC Name3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCOC(=O)[C@H](CSCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N2O10S/c1-26(2,3)38-24(33)28-19(21(30)35-7)17-40-15-11-14-36-22(31)20(29-25(34)39-27(4,5)6)23(32)37-16-18-12-9-8-10-13-18/h8-10,12-13,19-20H,11,14-17H2,1-7H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1
InChIKeyWGPNXHAZPLIZDF-PMACEKPBSA-N
XLogP3.36
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175041987
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 177453418) is 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is COC(=O)[C@H](CSCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is WGPNXHAZPLIZDF-PMACEKPBSA-N. The full InChI is InChI=1S/C27H40N2O10S/c1-26(2,3)38-24(33)28-19(21(30)35-7)17-40-15-11-14-36-22(31)20(29-25(34)39-27(4,5)6)23(32)37-16-18-12-9-8-10-13-18/h8-10,12-13,19-20H,11,14-17H2,1-7H3,(H,28,33)(H,29,34)/t19-,20-/m0/s1.
What are the key properties of 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 584.69 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 177453418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).