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

C22H25N3O6 — CID 55567105

IUPACpropan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(C)C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6/c1-15(2)31-21(27)13-18(17-11-7-8-12-19(17)25(29)30)23-20(26)14-24(3)22(28)16-9-5-4-6-10-16/h4-12,15,18H,13-14H2,1-3H3,(H,23,26)
InChIKeyJDEGJQQSQLLVIE-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.87
Rot. Bonds9

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

propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55567105) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55567105
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Namepropan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CN(C)C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O6/c1-15(2)31-21(27)13-18(17-11-7-8-12-19(17)25(29)30)23-20(26)14-24(3)22(28)16-9-5-4-6-10-16/h4-12,15,18H,13-14H2,1-3H3,(H,23,26)
InChIKeyJDEGJQQSQLLVIE-UHFFFAOYSA-N
XLogP2.87
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637804
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
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-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637742
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55567105) is propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CN(C)C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is JDEGJQQSQLLVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15(2)31-21(27)13-18(17-11-7-8-12-19(17)25(29)30)23-20(26)14-24(3)22(28)16-9-5-4-6-10-16/h4-12,15,18H,13-14H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 427.46 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55567105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).