[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate

C17H26N2O7S — CID 167171352

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)25-16(21)19-11-14(26-27(4,22)23)10-18-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyOFOLUOCYCWZTFJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.78
Rot. Bonds8

About [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate

[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate (PubChem CID 167171352) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
PubChem CID167171352
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)25-16(21)19-11-14(26-27(4,22)23)10-18-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyOFOLUOCYCWZTFJ-UHFFFAOYSA-N
XLogP1.78
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S,4R)-4-(benzenesulfonyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 46218804
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate (CID 167171352) is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate is CC(C)(C)OC(=O)NCC(CNC(=O)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
The InChIKey is OFOLUOCYCWZTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7S/c1-17(2,3)25-16(21)19-11-14(26-27(4,22)23)10-18-15(20)24-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate?
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate has a molecular weight of 402.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate is sourced from PubChem (CID 167171352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).