tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate

C28H38N2O9S — CID 46218804

IUPACtert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CNC(=O)OCc1ccccc1)OS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O9S/c1-27(2,3)37-24(31)23(30-26(33)38-28(4,5)6)17-21(39-40(34,35)22-15-11-8-12-16-22)18-29-25(32)36-19-20-13-9-7-10-14-20/h7-16,21,23H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1
InChIKeyLQESGTDKCSOHGL-GGAORHGYSA-N
MW578.68 g/mol
LogP4.31
Rot. Bonds11

About tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 46218804) has the molecular formula C28H38N2O9S and a molecular weight of 578.68 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID46218804
Molecular FormulaC28H38N2O9S
Molecular Weight578.68 g/mol
Exact Mass578.23
IUPAC Nametert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CNC(=O)OCc1ccccc1)OS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O9S/c1-27(2,3)37-24(31)23(30-26(33)38-28(4,5)6)17-21(39-40(34,35)22-15-11-8-12-16-22)18-29-25(32)36-19-20-13-9-7-10-14-20/h7-16,21,23H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1
InChIKeyLQESGTDKCSOHGL-GGAORHGYSA-N
XLogP4.31
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446
phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87394299
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
CID 11561288
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid
CID 66878847
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate (CID 46218804) is tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H](CNC(=O)OCc1ccccc1)OS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is LQESGTDKCSOHGL-GGAORHGYSA-N. The full InChI is InChI=1S/C28H38N2O9S/c1-27(2,3)37-24(31)23(30-26(33)38-28(4,5)6)17-21(39-40(34,35)22-15-11-8-12-16-22)18-29-25(32)36-19-20-13-9-7-10-14-20/h7-16,21,23H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t21-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 578.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 46218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).