propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

C19H23N3O7S2 — CID 46637804

IUPACpropan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O7S2/c1-13(2)29-18(24)11-15(14-7-4-5-8-16(14)22(25)26)20-17(23)12-21(3)31(27,28)19-9-6-10-30-19/h4-10,13,15H,11-12H2,1-3H3,(H,20,23)
InChIKeyACFNKSJIUXRAEO-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.48
Rot. Bonds10

About propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 46637804) has the molecular formula C19H23N3O7S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID46637804
Molecular FormulaC19H23N3O7S2
Molecular Weight469.54 g/mol
Exact Mass469.10
IUPAC Namepropan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O7S2/c1-13(2)29-18(24)11-15(14-7-4-5-8-16(14)22(25)26)20-17(23)12-21(3)31(27,28)19-9-6-10-30-19/h4-10,13,15H,11-12H2,1-3H3,(H,20,23)
InChIKeyACFNKSJIUXRAEO-UHFFFAOYSA-N
XLogP2.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637742
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-[(1S)-1-phenylethyl]acetamide
CID 7917911
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 7917913
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 46637804) is propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is ACFNKSJIUXRAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S2/c1-13(2)29-18(24)11-15(14-7-4-5-8-16(14)22(25)26)20-17(23)12-21(3)31(27,28)19-9-6-10-30-19/h4-10,13,15H,11-12H2,1-3H3,(H,20,23).
What are the key properties of propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 469.54 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 46637804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).