propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride

C19H28ClN3O5 — CID 119695105

IUPACpropan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCC(C)OC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H27N3O5.ClH/c1-12(2)27-18(23)11-16(15-8-3-4-9-17(15)22(25)26)21-19(24)13-6-5-7-14(20)10-13;/h3-4,8-9,12-14,16H,5-7,10-11,20H2,1-2H3,(H,21,24);1H
InChIKeyBNFPHQIYHQZTHX-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.03
Rot. Bonds7

About propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride

propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride (PubChem CID 119695105) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
PubChem CID119695105
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Namepropan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCC(C)OC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H27N3O5.ClH/c1-12(2)27-18(23)11-16(15-8-3-4-9-17(15)22(25)26)21-19(24)13-6-5-7-14(20)10-13;/h3-4,8-9,12-14,16H,5-7,10-11,20H2,1-2H3,(H,21,24);1H
InChIKeyBNFPHQIYHQZTHX-UHFFFAOYSA-N
XLogP3.03
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

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propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride (CID 119695105) is propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride is CC(C)OC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The InChIKey is BNFPHQIYHQZTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5.ClH/c1-12(2)27-18(23)11-16(15-8-3-4-9-17(15)22(25)26)21-19(24)13-6-5-7-14(20)10-13;/h3-4,8-9,12-14,16H,5-7,10-11,20H2,1-2H3,(H,21,24);1H.
What are the key properties of propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 119695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).