[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate

C27H43ClN2O6 — CID 98280363

IUPAC[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)CCl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H43ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(32)36-21-24(29-25(31)20-28)27(33)22-16-18-23(19-17-22)30(34)35/h16-19,24,27,33H,2-15,20-21H2,1H3,(H,29,31)/t24-,27-/m1/s1
InChIKeyULNFLTSOFITTNS-SHQCIBLASA-N
MW527.10 g/mol
LogP6.38
Rot. Bonds21

About [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate

[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate (PubChem CID 98280363) has the molecular formula C27H43ClN2O6 and a molecular weight of 527.10 g/mol. Its IUPAC name is [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
PubChem CID98280363
Molecular FormulaC27H43ClN2O6
Molecular Weight527.10 g/mol
Exact Mass526.28
IUPAC Name[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)CCl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H43ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(32)36-21-24(29-25(31)20-28)27(33)22-16-18-23(19-17-22)30(34)35/h16-19,24,27,33H,2-15,20-21H2,1H3,(H,29,31)/t24-,27-/m1/s1
InChIKeyULNFLTSOFITTNS-SHQCIBLASA-N
XLogP6.38
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.10
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
[3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate
CID 75145838
[(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;hydrochloride
CID 118721380
4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163156745
[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
CID 69052607
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-nitrophenyl) hexacosanoate
CID 10907416
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate?
The IUPAC name of [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate (CID 98280363) is [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate.
What is the SMILES notation for [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate?
The canonical SMILES for [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)CCl)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate?
The InChIKey is ULNFLTSOFITTNS-SHQCIBLASA-N. The full InChI is InChI=1S/C27H43ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(32)36-21-24(29-25(31)20-28)27(33)22-16-18-23(19-17-22)30(34)35/h16-19,24,27,33H,2-15,20-21H2,1H3,(H,29,31)/t24-,27-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate?
[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate has a molecular weight of 527.10 g/mol, XLogP of 6.38, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate is sourced from PubChem (CID 98280363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).