trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C22H33N3O7S2 — CID 10006730

IUPACtrans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(S(=O)(=O)N/C(=N/C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)SC)c(C)c1C
InChIInChI=1S/C22H33N3O7S2/c1-12-9-16(13(2)14(3)17(12)31-7)34(29,30)25-19(33-8)23-11-15-10-22(15,18(26)27)24-20(28)32-21(4,5)6/h9,15H,10-11H2,1-8H3,(H,23,25)(H,24,28)(H,26,27)/t15-,22+/m0/s1
InChIKeyIRVVKTGMROOBQZ-OYHNWAKOSA-N
MW515.65 g/mol
LogP2.99
Rot. Bonds7

About trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 10006730) has the molecular formula C22H33N3O7S2 and a molecular weight of 515.65 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID10006730
Molecular FormulaC22H33N3O7S2
Molecular Weight515.65 g/mol
Exact Mass515.18
IUPAC Nametrans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOc1c(C)cc(S(=O)(=O)N/C(=N/C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)SC)c(C)c1C
InChIInChI=1S/C22H33N3O7S2/c1-12-9-16(13(2)14(3)17(12)31-7)34(29,30)25-19(33-8)23-11-15-10-22(15,18(26)27)24-20(28)32-21(4,5)6/h9,15H,10-11H2,1-8H3,(H,23,25)(H,24,28)(H,26,27)/t15-,22+/m0/s1
InChIKeyIRVVKTGMROOBQZ-OYHNWAKOSA-N
XLogP2.99
TPSA143.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11755003
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 56845464
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
CID 87578982
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 163698686
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 10006730) is trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is COc1c(C)cc(S(=O)(=O)N/C(=N/C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)SC)c(C)c1C.
What is the InChIKey of trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is IRVVKTGMROOBQZ-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H33N3O7S2/c1-12-9-16(13(2)14(3)17(12)31-7)34(29,30)25-19(33-8)23-11-15-10-22(15,18(26)27)24-20(28)32-21(4,5)6/h9,15H,10-11H2,1-8H3,(H,23,25)(H,24,28)(H,26,27)/t15-,22+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10006730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).