tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate

C15H22N2O3S — CID 174367190

IUPACtert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccccc1)C(O)C(N)=S
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-9-11(12(18)13(16)21)10-7-5-4-6-8-10/h4-8,11-12,18H,9H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyFECKMCVHJDGTQA-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.94
Rot. Bonds5

About tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate

tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate (PubChem CID 174367190) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
PubChem CID174367190
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccccc1)C(O)C(N)=S
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-9-11(12(18)13(16)21)10-7-5-4-6-8-10/h4-8,11-12,18H,9H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyFECKMCVHJDGTQA-UHFFFAOYSA-N
XLogP1.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamate
CID 91135021
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[3-carbamoyloxy-2-(iodomethyl)-3-phenylpropyl]carbamate
CID 174404191
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54348171
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate?
The IUPAC name of tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate (CID 174367190) is tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate is CC(C)(C)OC(=O)NCC(c1ccccc1)C(O)C(N)=S.
What is the InChIKey of tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate?
The InChIKey is FECKMCVHJDGTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-9-11(12(18)13(16)21)10-7-5-4-6-8-10/h4-8,11-12,18H,9H2,1-3H3,(H2,16,21)(H,17,19).
What are the key properties of tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate?
tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate has a molecular weight of 310.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-3-hydroxy-2-phenyl-4-sulfanylidenebutyl)carbamate is sourced from PubChem (CID 174367190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).