tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate

C14H21N3O4S — CID 143601446

IUPACtert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C=CC([N+](=O)[O-])=CC1)C(N)=S
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20/h4,6-7,9,11H,5,8H2,1-3H3,(H2,15,22)(H,16,18)/t9?,11-/m0/s1
InChIKeyVFZUOFUZJRAOMD-UMJHXOGRSA-N
MW327.41 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 143601446) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID143601446
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C=CC([N+](=O)[O-])=CC1)C(N)=S
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20/h4,6-7,9,11H,5,8H2,1-3H3,(H2,15,22)(H,16,18)/t9?,11-/m0/s1
InChIKeyVFZUOFUZJRAOMD-UMJHXOGRSA-N
XLogP2.29
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
CID 174380018
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate
CID 126625029
tert-butyl (2S)-2,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
CID 87186010
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
CID 73006760
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate (CID 143601446) is tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1C=CC([N+](=O)[O-])=CC1)C(N)=S.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is VFZUOFUZJRAOMD-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20/h4,6-7,9,11H,5,8H2,1-3H3,(H2,15,22)(H,16,18)/t9?,11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 327.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 143601446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).