tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane

C16H27NO2S — CID 159183112

IUPACtert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
SMILESCC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.S
InChIInChI=1S/C16H25NO2.H2S/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13;/h6-10,12,14,17H,11H2,1-5H3;1H2/t14-;/m0./s1
InChIKeyKNDMKTOHIAEAPU-UQKRIMTDSA-N
MW297.46 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane

tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane (PubChem CID 159183112) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
PubChem CID159183112
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Nametert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
SMILESCC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.S
InChIInChI=1S/C16H25NO2.H2S/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13;/h6-10,12,14,17H,11H2,1-5H3;1H2/t14-;/m0./s1
InChIKeyKNDMKTOHIAEAPU-UQKRIMTDSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane (CID 159183112) is tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane is CC(C)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.S.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane?
The InChIKey is KNDMKTOHIAEAPU-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H25NO2.H2S/c1-12(2)17-14(15(18)19-16(3,4)5)11-13-9-7-6-8-10-13;/h6-10,12,14,17H,11H2,1-5H3;1H2/t14-;/m0./s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane?
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane has a molecular weight of 297.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane is sourced from PubChem (CID 159183112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).