tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane

C24H42N2O7S2 — CID 158958366

IUPACtert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane
SMILESC[C@H](OCCCNC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C24H38N2O7.2H2S/c1-17(19(20(27)32-23(2,3)4)26-22(29)33-24(5,6)7)30-15-11-14-25-21(28)31-16-18-12-9-8-10-13-18;;/h8-10,12-13,17,19H,11,14-16H2,1-7H3,(H,25,28)(H,26,29);2*1H2/t17-,19-;;/m0../s1
InChIKeyJMHMAXLPZSKACD-FFUVTKDNSA-N
MW534.74 g/mol
LogP4.17
Rot. Bonds10

About tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane

tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane (PubChem CID 158958366) has the molecular formula C24H42N2O7S2 and a molecular weight of 534.74 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane
PubChem CID158958366
Molecular FormulaC24H42N2O7S2
Molecular Weight534.74 g/mol
Exact Mass534.24
IUPAC Nametert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane
SMILESC[C@H](OCCCNC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C24H38N2O7.2H2S/c1-17(19(20(27)32-23(2,3)4)26-22(29)33-24(5,6)7)30-15-11-14-25-21(28)31-16-18-12-9-8-10-13-18;;/h8-10,12-13,17,19H,11,14-16H2,1-7H3,(H,25,28)(H,26,29);2*1H2/t17-,19-;;/m0../s1
InChIKeyJMHMAXLPZSKACD-FFUVTKDNSA-N
XLogP4.17
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171621352
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane?
The IUPAC name of tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane (CID 158958366) is tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane?
The canonical SMILES for tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane is C[C@H](OCCCNC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane?
The InChIKey is JMHMAXLPZSKACD-FFUVTKDNSA-N. The full InChI is InChI=1S/C24H38N2O7.2H2S/c1-17(19(20(27)32-23(2,3)4)26-22(29)33-24(5,6)7)30-15-11-14-25-21(28)31-16-18-12-9-8-10-13-18;;/h8-10,12-13,17,19H,11,14-16H2,1-7H3,(H,25,28)(H,26,29);2*1H2/t17-,19-;;/m0../s1.
What are the key properties of tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane?
tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane has a molecular weight of 534.74 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane is sourced from PubChem (CID 158958366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).