methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

C12H15BrClN3O6 — CID 18518152

IUPACmethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CN)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H14BrN3O6.ClH/c1-22-11(18)4-8(15-10(17)5-14)7-2-6(13)3-9(12(7)19)16(20)21;/h2-3,8,19H,4-5,14H2,1H3,(H,15,17);1H
InChIKeyRGOKMLMUUWVSPC-UHFFFAOYSA-N
MW412.62 g/mol
LogP1.16
Rot. Bonds6

About methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride

methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 18518152) has the molecular formula C12H15BrClN3O6 and a molecular weight of 412.62 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
PubChem CID18518152
Molecular FormulaC12H15BrClN3O6
Molecular Weight412.62 g/mol
Exact Mass410.98
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CN)c1cc(Br)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H14BrN3O6.ClH/c1-22-11(18)4-8(15-10(17)5-14)7-2-6(13)3-9(12(7)19)16(20)21;/h2-3,8,19H,4-5,14H2,1H3,(H,15,17);1H
InChIKeyRGOKMLMUUWVSPC-UHFFFAOYSA-N
XLogP1.16
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate
CID 171244531
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 57162274
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride (CID 18518152) is methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is COC(=O)CC(NC(=O)CN)c1cc(Br)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is RGOKMLMUUWVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O6.ClH/c1-22-11(18)4-8(15-10(17)5-14)7-2-6(13)3-9(12(7)19)16(20)21;/h2-3,8,19H,4-5,14H2,1H3,(H,15,17);1H.
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride?
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 412.62 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 18518152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).