methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride

C27H28ClN5O10 — CID 158705415

IUPACmethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(N=O)cc1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C17H15N3O6.C10H12N2O4.ClH/c1-26-17(22)15(10-11-2-8-14(9-3-11)20(24)25)18-16(21)12-4-6-13(19-23)7-5-12;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-9,15H,10H2,1H3,(H,18,21);2-5,9H,6,11H2,1H3;1H
InChIKeySKBVABMSOGYENX-UHFFFAOYSA-N
MW618.00 g/mol
LogP3.57
Rot. Bonds11

About methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride

methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride (PubChem CID 158705415) has the molecular formula C27H28ClN5O10 and a molecular weight of 618.00 g/mol. Its IUPAC name is methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride
PubChem CID158705415
Molecular FormulaC27H28ClN5O10
Molecular Weight618.00 g/mol
Exact Mass617.15
IUPAC Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(N=O)cc1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C17H15N3O6.C10H12N2O4.ClH/c1-26-17(22)15(10-11-2-8-14(9-3-11)20(24)25)18-16(21)12-4-6-13(19-23)7-5-12;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-9,15H,10H2,1H3,(H,18,21);2-5,9H,6,11H2,1H3;1H
InChIKeySKBVABMSOGYENX-UHFFFAOYSA-N
XLogP3.57
TPSA223.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.00
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride with MolForge

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Related Compounds

SB 328437
CID 10474776
Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
4-nitro-N-[2-({4-nitrobenzoyl}amino)cyclohexyl]benzamide
CID 3379821
4-nitro-N-[4-[(4-nitrobenzoyl)amino]cyclohexyl]benzamide
CID 4334654
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid isopropyl ester
CID 44281791
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
CID 70682601
4-nitro-N-[3-[(4-nitrobenzoyl)amino]cyclohexyl]benzamide
CID 155558299
[18F]Mfnbmb
CID 44236873

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride (CID 158705415) is methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(N=O)cc1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride?
The InChIKey is SKBVABMSOGYENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6.C10H12N2O4.ClH/c1-26-17(22)15(10-11-2-8-14(9-3-11)20(24)25)18-16(21)12-4-6-13(19-23)7-5-12;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-9,15H,10H2,1H3,(H,18,21);2-5,9H,6,11H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride?
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride has a molecular weight of 618.00 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 3-(4-nitrophenyl)-2-[(4-nitrosobenzoyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 158705415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).