propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

C20H23N3O6S — CID 55439881

IUPACpropan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C20H23N3O6S/c1-12(2)29-19(25)10-15(14-6-4-5-7-16(14)23(27)28)22-18(24)11-21-20(26)17-9-8-13(3)30-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyQBJYFZSPYPCTGI-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.89
Rot. Bonds9

About propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55439881) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55439881
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namepropan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C20H23N3O6S/c1-12(2)29-19(25)10-15(14-6-4-5-7-16(14)23(27)28)22-18(24)11-21-20(26)17-9-8-13(3)30-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyQBJYFZSPYPCTGI-UHFFFAOYSA-N
XLogP2.89
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.89
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

propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
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-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55439881) is propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is Cc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is QBJYFZSPYPCTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-12(2)29-19(25)10-15(14-6-4-5-7-16(14)23(27)28)22-18(24)11-21-20(26)17-9-8-13(3)30-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 433.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55439881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).