tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate

C23H27F2N3O7S — CID 138660314

IUPACtert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCc1cc(F)c(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C23H27F2N3O7S/c1-13-10-16(24)15(17(25)11-13)12-18(22(30)35-23(3,4)5)26-21(29)14(2)27-36(33,34)20-9-7-6-8-19(20)28(31)32/h6-11,14,18,27H,12H2,1-5H3,(H,26,29)/t14-,18-/m0/s1
InChIKeyAXWHPOHXJRYFTO-KSSFIOAISA-N
MW527.55 g/mol
LogP2.92
Rot. Bonds9

About tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate

tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (PubChem CID 138660314) has the molecular formula C23H27F2N3O7S and a molecular weight of 527.55 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
PubChem CID138660314
Molecular FormulaC23H27F2N3O7S
Molecular Weight527.55 g/mol
Exact Mass527.15
IUPAC Nametert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCc1cc(F)c(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C23H27F2N3O7S/c1-13-10-16(24)15(17(25)11-13)12-18(22(30)35-23(3,4)5)26-21(29)14(2)27-36(33,34)20-9-7-6-8-19(20)28(31)32/h6-11,14,18,27H,12H2,1-5H3,(H,26,29)/t14-,18-/m0/s1
InChIKeyAXWHPOHXJRYFTO-KSSFIOAISA-N
XLogP2.92
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
CID 161211928
tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
CID 152906999
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
CID 25131825
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (CID 138660314) is tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is Cc1cc(F)c(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The InChIKey is AXWHPOHXJRYFTO-KSSFIOAISA-N. The full InChI is InChI=1S/C23H27F2N3O7S/c1-13-10-16(24)15(17(25)11-13)12-18(22(30)35-23(3,4)5)26-21(29)14(2)27-36(33,34)20-9-7-6-8-19(20)28(31)32/h6-11,14,18,27H,12H2,1-5H3,(H,26,29)/t14-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate has a molecular weight of 527.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 138660314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).