tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C13H20N4O6S — CID 57252650

IUPACtert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cscn1)C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C13H20N4O6S/c1-13(2,3)23-12(19)16-10(6-9-7-24-8-15-9)11(18)14-4-5-22-17(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,18)(H,16,19)/t10-/m0/s1
InChIKeyLZRRNHWNKYZGJP-JTQLQIEISA-N
MW360.39 g/mol
LogP0.90
Rot. Bonds8

About tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 57252650) has the molecular formula C13H20N4O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID57252650
Molecular FormulaC13H20N4O6S
Molecular Weight360.39 g/mol
Exact Mass360.11
IUPAC Nametert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cscn1)C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C13H20N4O6S/c1-13(2,3)23-12(19)16-10(6-9-7-24-8-15-9)11(18)14-4-5-22-17(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,18)(H,16,19)/t10-/m0/s1
InChIKeyLZRRNHWNKYZGJP-JTQLQIEISA-N
XLogP0.90
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate 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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666
tert-butyl N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-4-yl)ethylamino]pentan-2-yl]carbamate
CID 110422808
tert-butyl N-[2-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 103389967
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106487757
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 19025733
tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 114986300
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[3-[2-(1,3-thiazol-4-yl)ethylamino]cyclobutyl]carbamate
CID 80562083
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 59361202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 57252650) is tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cscn1)C(=O)NCCO[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is LZRRNHWNKYZGJP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O6S/c1-13(2,3)23-12(19)16-10(6-9-7-24-8-15-9)11(18)14-4-5-22-17(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,18)(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 360.39 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 57252650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).