methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C18H17N3O8 — CID 25135866

IUPACmethyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17N3O8/c1-28-17(22)14(19-18(23)29-11-12-5-3-2-4-6-12)9-13-7-8-15(20(24)25)16(10-13)21(26)27/h2-8,10,14H,9,11H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeyYWGQJGVXHDZCQP-CQSZACIVSA-N
MW403.35 g/mol
LogP2.51
Rot. Bonds8

About methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 25135866) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID25135866
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Namemethyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17N3O8/c1-28-17(22)14(19-18(23)29-11-12-5-3-2-4-6-12)9-13-7-8-15(20(24)25)16(10-13)21(26)27/h2-8,10,14H,9,11H2,1H3,(H,19,23)/t14-/m1/s1
InChIKeyYWGQJGVXHDZCQP-CQSZACIVSA-N
XLogP2.51
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 25135866) is methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YWGQJGVXHDZCQP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-28-17(22)14(19-18(23)29-11-12-5-3-2-4-6-12)9-13-7-8-15(20(24)25)16(10-13)21(26)27/h2-8,10,14H,9,11H2,1H3,(H,19,23)/t14-/m1/s1.
What are the key properties of methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 403.35 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 25135866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).