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

C24H31N3O7S — CID 126559293

IUPACtert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCc1ccc(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C24H31N3O7S/c1-15-11-12-18(13-16(15)2)14-19(23(29)34-24(4,5)6)25-22(28)17(3)26-35(32,33)21-10-8-7-9-20(21)27(30)31/h7-13,17,19,26H,14H2,1-6H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyRMOZLGNYCXJIEB-HKUYNNGSSA-N
MW505.59 g/mol
LogP2.95
Rot. Bonds9

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

tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (PubChem CID 126559293) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
PubChem CID126559293
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Nametert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
SMILESCc1ccc(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C24H31N3O7S/c1-15-11-12-18(13-16(15)2)14-19(23(29)34-24(4,5)6)25-22(28)17(3)26-35(32,33)21-10-8-7-9-20(21)27(30)31/h7-13,17,19,26H,14H2,1-6H3,(H,25,28)/t17-,19-/m0/s1
InChIKeyRMOZLGNYCXJIEB-HKUYNNGSSA-N
XLogP2.95
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.95
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 (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
CID 161211928
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 138660314
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
CID 152906999
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
CID 25131825
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
CID 152873513

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate (CID 126559293) is tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is Cc1ccc(C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
The InChIKey is RMOZLGNYCXJIEB-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-15-11-12-18(13-16(15)2)14-19(23(29)34-24(4,5)6)25-22(28)17(3)26-35(32,33)21-10-8-7-9-20(21)27(30)31/h7-13,17,19,26H,14H2,1-6H3,(H,25,28)/t17-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate?
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate has a molecular weight of 505.59 g/mol, XLogP of 2.95, 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-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 126559293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).