methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride

C11H14ClN3O5 — CID 119290389

IUPACmethyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)N)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13N3O5.ClH/c1-6(12)10(15)13-8-3-7(11(16)19-2)4-9(5-8)14(17)18;/h3-6H,12H2,1-2H3,(H,13,15);1H/t6-;/m0./s1
InChIKeyTWBAFUMAEOVWNT-RGMNGODLSA-N
MW303.70 g/mol
LogP1.09
Rot. Bonds4

About methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride

methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride (PubChem CID 119290389) has the molecular formula C11H14ClN3O5 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
PubChem CID119290389
Molecular FormulaC11H14ClN3O5
Molecular Weight303.70 g/mol
Exact Mass303.06
IUPAC Namemethyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)N)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13N3O5.ClH/c1-6(12)10(15)13-8-3-7(11(16)19-2)4-9(5-8)14(17)18;/h3-6H,12H2,1-2H3,(H,13,15);1H/t6-;/m0./s1
InChIKeyTWBAFUMAEOVWNT-RGMNGODLSA-N
XLogP1.09
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 51.09
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

methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
CID 95630341
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
methyl 3-[[2-(2-methoxyethylamino)acetyl]amino]-5-nitrobenzoate
CID 119725247
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263133
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-nitro-5-(piperidine-2-carbonylamino)benzoate
CID 119290386
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 2-[(3,5-dinitrophenyl)carbamoyl]-3-(3-oxobutanoyloxy)butanoate
CID 19884352

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride?
The IUPAC name of methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride (CID 119290389) is methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride is COC(=O)c1cc(NC(=O)[C@H](C)N)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride?
The InChIKey is TWBAFUMAEOVWNT-RGMNGODLSA-N. The full InChI is InChI=1S/C11H13N3O5.ClH/c1-6(12)10(15)13-8-3-7(11(16)19-2)4-9(5-8)14(17)18;/h3-6H,12H2,1-2H3,(H,13,15);1H/t6-;/m0./s1.
What are the key properties of methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride?
methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride has a molecular weight of 303.70 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride is sourced from PubChem (CID 119290389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).