ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate

C23H28N2O10 — CID 6709919

IUPACethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OCOCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O10/c1-3-33-22(27)21(26)20(24-23(28)34-14-16-7-5-4-6-8-16)18-13-17(9-10-19(18)25(29)30)35-15-32-12-11-31-2/h4-10,13,20-21,26H,3,11-12,14-15H2,1-2H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyDXNTUMOERCRIHR-LEWJYISDSA-N
MW492.48 g/mol
LogP2.49
Rot. Bonds14

About ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate

ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 6709919) has the molecular formula C23H28N2O10 and a molecular weight of 492.48 g/mol. Its IUPAC name is ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID6709919
Molecular FormulaC23H28N2O10
Molecular Weight492.48 g/mol
Exact Mass492.17
IUPAC Nameethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OCOCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O10/c1-3-33-22(27)21(26)20(24-23(28)34-14-16-7-5-4-6-8-16)18-13-17(9-10-19(18)25(29)30)35-15-32-12-11-31-2/h4-10,13,20-21,26H,3,11-12,14-15H2,1-2H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyDXNTUMOERCRIHR-LEWJYISDSA-N
XLogP2.49
TPSA155.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate (CID 6709919) is ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cc(OCOCCOC)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DXNTUMOERCRIHR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O10/c1-3-33-22(27)21(26)20(24-23(28)34-14-16-7-5-4-6-8-16)18-13-17(9-10-19(18)25(29)30)35-15-32-12-11-31-2/h4-10,13,20-21,26H,3,11-12,14-15H2,1-2H3,(H,24,28)/t20-,21+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate?
ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 492.48 g/mol, XLogP of 2.49, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-hydroxy-3-[5-(2-methoxyethoxymethoxy)-2-nitrophenyl]-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 6709919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).