propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate

C20H22N4O6 — CID 43041638

IUPACpropan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(NC(N)=O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-12(2)30-18(25)11-16(15-5-3-4-6-17(15)24(28)29)23-19(26)13-7-9-14(10-8-13)22-20(21)27/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,21,22,27)
InChIKeyJEGZSCKYNQZCCS-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.90
Rot. Bonds8

About propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 43041638) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID43041638
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namepropan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc(NC(N)=O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-12(2)30-18(25)11-16(15-5-3-4-6-17(15)24(28)29)23-19(26)13-7-9-14(10-8-13)22-20(21)27/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,21,22,27)
InChIKeyJEGZSCKYNQZCCS-UHFFFAOYSA-N
XLogP2.90
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649560
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 30091746

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate (CID 43041638) is propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)c1ccc(NC(N)=O)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is JEGZSCKYNQZCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-12(2)30-18(25)11-16(15-5-3-4-6-17(15)24(28)29)23-19(26)13-7-9-14(10-8-13)22-20(21)27/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,21,22,27).
What are the key properties of propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 414.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 43041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).