propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate

C24H25N3O5S — CID 55649399

IUPACpropan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O5S/c1-16(2)32-24(29)14-20(19-10-6-7-11-21(19)27(30)31)26-22(28)13-18-15-33-23(25-18)12-17-8-4-3-5-9-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,26,28)
InChIKeyWICDJYYARQMRLA-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.38
Rot. Bonds10

About propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55649399) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55649399
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Namepropan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O5S/c1-16(2)32-24(29)14-20(19-10-6-7-11-21(19)27(30)31)26-22(28)13-18-15-33-23(25-18)12-17-8-4-3-5-9-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,26,28)
InChIKeyWICDJYYARQMRLA-UHFFFAOYSA-N
XLogP4.38
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
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

propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate
CID 48588024
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637804
propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55649399) is propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is WICDJYYARQMRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16(2)32-24(29)14-20(19-10-6-7-11-21(19)27(30)31)26-22(28)13-18-15-33-23(25-18)12-17-8-4-3-5-9-17/h3-11,15-16,20H,12-14H2,1-2H3,(H,26,28).
What are the key properties of propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 467.55 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55649399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).