3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

C14H20ClN3O6 — CID 119911801

IUPAC3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C14H19N3O6.ClH/c1-9(16(2)7-6-13(18)19)14(20)15-11-8-10(17(21)22)4-5-12(11)23-3;/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,18,19);1H
InChIKeyDIKYHXIOPRTOFH-UHFFFAOYSA-N
MW361.78 g/mol
LogP1.76
Rot. Bonds8

About 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911801) has the molecular formula C14H20ClN3O6 and a molecular weight of 361.78 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911801
Molecular FormulaC14H20ClN3O6
Molecular Weight361.78 g/mol
Exact Mass361.10
IUPAC Name3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CCC(=O)O.Cl
InChIInChI=1S/C14H19N3O6.ClH/c1-9(16(2)7-6-13(18)19)14(20)15-11-8-10(17(21)22)4-5-12(11)23-3;/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,18,19);1H
InChIKeyDIKYHXIOPRTOFH-UHFFFAOYSA-N
XLogP1.76
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.76
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

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55628443
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2R)-N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]propanamide
CID 52512652
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (CID 119911801) is 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is DIKYHXIOPRTOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6.ClH/c1-9(16(2)7-6-13(18)19)14(20)15-11-8-10(17(21)22)4-5-12(11)23-3;/h4-5,8-9H,6-7H2,1-3H3,(H,15,20)(H,18,19);1H.
What are the key properties of 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 361.78 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).