methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate

C18H18ClN3O7S — CID 11751447

IUPACmethyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O7S/c1-11(23)20-16(12-7-9-13(19)10-8-12)17(18(24)29-2)21-30(27,28)15-6-4-3-5-14(15)22(25)26/h3-10,16-17,21H,1-2H3,(H,20,23)/t16-,17-/m1/s1
InChIKeyQSOUWAJAYHKJCM-IAGOWNOFSA-N
MW455.88 g/mol
LogP1.95
Rot. Bonds8

About methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate

methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate (PubChem CID 11751447) has the molecular formula C18H18ClN3O7S and a molecular weight of 455.88 g/mol. Its IUPAC name is methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate
PubChem CID11751447
Molecular FormulaC18H18ClN3O7S
Molecular Weight455.88 g/mol
Exact Mass455.06
IUPAC Namemethyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O7S/c1-11(23)20-16(12-7-9-13(19)10-8-12)17(18(24)29-2)21-30(27,28)15-6-4-3-5-14(15)22(25)26/h3-10,16-17,21H,1-2H3,(H,20,23)/t16-,17-/m1/s1
InChIKeyQSOUWAJAYHKJCM-IAGOWNOFSA-N
XLogP1.95
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 51.95
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

methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate
CID 177453840
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(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
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
CID 16743178
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid
CID 174234117
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
methyl (2S,3R)-2-[(R)-acetamido-(4-chlorophenyl)methyl]-3-hydroxybutanoate
CID 10709305

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate (CID 11751447) is methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is QSOUWAJAYHKJCM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18ClN3O7S/c1-11(23)20-16(12-7-9-13(19)10-8-12)17(18(24)29-2)21-30(27,28)15-6-4-3-5-14(15)22(25)26/h3-10,16-17,21H,1-2H3,(H,20,23)/t16-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate?
methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 455.88 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11751447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).