methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride

C18H23ClN4O6 — CID 146455537

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)Oc1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C18H22N4O6.ClH/c1-10(2)9-12(19)16(23)21-17(18(24)27-3)28-14-7-6-13(22(25)26)11-5-4-8-20-15(11)14;/h4-8,10,12,17H,9,19H2,1-3H3,(H,21,23);1H/t12-,17-;/m0./s1
InChIKeyWYZIULYHUZKHQA-XHXSRVRCSA-N
MW426.86 g/mol
LogP1.93
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride (PubChem CID 146455537) has the molecular formula C18H23ClN4O6 and a molecular weight of 426.86 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride
PubChem CID146455537
Molecular FormulaC18H23ClN4O6
Molecular Weight426.86 g/mol
Exact Mass426.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)Oc1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C18H22N4O6.ClH/c1-10(2)9-12(19)16(23)21-17(18(24)27-3)28-14-7-6-13(22(25)26)11-5-4-8-20-15(11)14;/h4-8,10,12,17H,9,19H2,1-3H3,(H,21,23);1H/t12-,17-;/m0./s1
InChIKeyWYZIULYHUZKHQA-XHXSRVRCSA-N
XLogP1.93
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
CID 146455539
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
2-methyl-N-[4-(5-nitroquinolin-8-yl)oxyphenyl]propanamide
CID 133429749
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
N-(2-methoxyphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23854456

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride (CID 146455537) is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride is COC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)Oc1ccc([N+](=O)[O-])c2cccnc12.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride?
The InChIKey is WYZIULYHUZKHQA-XHXSRVRCSA-N. The full InChI is InChI=1S/C18H22N4O6.ClH/c1-10(2)9-12(19)16(23)21-17(18(24)27-3)28-14-7-6-13(22(25)26)11-5-4-8-20-15(11)14;/h4-8,10,12,17H,9,19H2,1-3H3,(H,21,23);1H/t12-,17-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride?
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride has a molecular weight of 426.86 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride is sourced from PubChem (CID 146455537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).