[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate

C17H24Cl2N4O6 — CID 67362672

IUPAC[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24Cl2N4O6/c18-15(19)16(25)22-13(9-29-17(26)12(21)3-1-2-8-20)14(24)10-4-6-11(7-5-10)23(27)28/h4-7,12-15,24H,1-3,8-9,20-21H2,(H,22,25)/t12-,13+,14+/m0/s1
InChIKeyURDRKSHXXYTSCY-BFHYXJOUSA-N
MW451.31 g/mol
LogP0.92
Rot. Bonds12

About [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate (PubChem CID 67362672) has the molecular formula C17H24Cl2N4O6 and a molecular weight of 451.31 g/mol. Its IUPAC name is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
PubChem CID67362672
Molecular FormulaC17H24Cl2N4O6
Molecular Weight451.31 g/mol
Exact Mass450.11
IUPAC Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24Cl2N4O6/c18-15(19)16(25)22-13(9-29-17(26)12(21)3-1-2-8-20)14(24)10-4-6-11(7-5-10)23(27)28/h4-7,12-15,24H,1-3,8-9,20-21H2,(H,22,25)/t12-,13+,14+/m0/s1
InChIKeyURDRKSHXXYTSCY-BFHYXJOUSA-N
XLogP0.92
TPSA170.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
CID 165348290
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
CID 168664925
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
CID 88981539

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate (CID 67362672) is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate?
The InChIKey is URDRKSHXXYTSCY-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H24Cl2N4O6/c18-15(19)16(25)22-13(9-29-17(26)12(21)3-1-2-8-20)14(24)10-4-6-11(7-5-10)23(27)28/h4-7,12-15,24H,1-3,8-9,20-21H2,(H,22,25)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate?
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate has a molecular weight of 451.31 g/mol, XLogP of 0.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 67362672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).