(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide

C24H25N3O5 — CID 102360412

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide
SMILESCN(C(=O)[C@@H](N)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C24H25N3O5/c1-26(24(30)20(25)22(28)18-12-14-19(15-13-18)27(31)32)21(16-8-4-2-5-9-16)23(29)17-10-6-3-7-11-17/h2-15,20-23,28-29H,25H2,1H3/t20-,21+,22+,23+/m0/s1
InChIKeyWTXIYUXYWAKWBV-WBADGQHESA-N
MW435.48 g/mol
LogP2.89
Rot. Bonds8

About (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide

(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide (PubChem CID 102360412) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide
PubChem CID102360412
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide
SMILESCN(C(=O)[C@@H](N)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C24H25N3O5/c1-26(24(30)20(25)22(28)18-12-14-19(15-13-18)27(31)32)21(16-8-4-2-5-9-16)23(29)17-10-6-3-7-11-17/h2-15,20-23,28-29H,25H2,1H3/t20-,21+,22+,23+/m0/s1
InChIKeyWTXIYUXYWAKWBV-WBADGQHESA-N
XLogP2.89
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide (CID 102360412) is (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide is CN(C(=O)[C@@H](N)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide?
The InChIKey is WTXIYUXYWAKWBV-WBADGQHESA-N. The full InChI is InChI=1S/C24H25N3O5/c1-26(24(30)20(25)22(28)18-12-14-19(15-13-18)27(31)32)21(16-8-4-2-5-9-16)23(29)17-10-6-3-7-11-17/h2-15,20-23,28-29H,25H2,1H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide?
(2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide has a molecular weight of 435.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 102360412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).