(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid

C23H36N2O6 — CID 71524720

IUPAC(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H36N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)24-21(23(28)29)22(27)18-14-16-19(17-15-18)25(30)31/h14-17,21-22,27H,2-13H2,1H3,(H,24,26)(H,28,29)/t21-,22+/m0/s1
InChIKeyAZSDEYZBJXKJET-FCHUYYIVSA-N
MW436.55 g/mol
LogP4.90
Rot. Bonds17

About (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid

(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid (PubChem CID 71524720) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid
PubChem CID71524720
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H36N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)24-21(23(28)29)22(27)18-14-16-19(17-15-18)25(30)31/h14-17,21-22,27H,2-13H2,1H3,(H,24,26)(H,28,29)/t21-,22+/m0/s1
InChIKeyAZSDEYZBJXKJET-FCHUYYIVSA-N
XLogP4.90
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid (CID 71524720) is (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid?
The InChIKey is AZSDEYZBJXKJET-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)24-21(23(28)29)22(27)18-14-16-19(17-15-18)25(30)31/h14-17,21-22,27H,2-13H2,1H3,(H,24,26)(H,28,29)/t21-,22+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid?
(2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.90, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 71524720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).