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

C16H24ClN3O6 — CID 120984159

IUPACpropan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOCC(N)C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-10(2)25-15(20)8-13(18-16(21)12(17)9-24-3)11-6-4-5-7-14(11)19(22)23;/h4-7,10,12-13H,8-9,17H2,1-3H3,(H,18,21);1H
InChIKeyMRWQXDWNWLVHKS-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.49
Rot. Bonds9

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

propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride (PubChem CID 120984159) has the molecular formula C16H24ClN3O6 and a molecular weight of 389.84 g/mol. Its IUPAC name is propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
PubChem CID120984159
Molecular FormulaC16H24ClN3O6
Molecular Weight389.84 g/mol
Exact Mass389.14
IUPAC Namepropan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
SMILESCOCC(N)C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-10(2)25-15(20)8-13(18-16(21)12(17)9-24-3)11-6-4-5-7-14(11)19(22)23;/h4-7,10,12-13H,8-9,17H2,1-3H3,(H,18,21);1H
InChIKeyMRWQXDWNWLVHKS-UHFFFAOYSA-N
XLogP1.49
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.49
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-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-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
CID 40810469

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride (CID 120984159) is propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride is COCC(N)C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
The InChIKey is MRWQXDWNWLVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.ClH/c1-10(2)25-15(20)8-13(18-16(21)12(17)9-24-3)11-6-4-5-7-14(11)19(22)23;/h4-7,10,12-13H,8-9,17H2,1-3H3,(H,18,21);1H.
What are the key properties of propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride?
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 1.49, 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-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 120984159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).