(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide

C13H17N3O5 — CID 10924392

IUPAC(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(17)15-12(8-21-2)13(18)14-7-10-3-5-11(6-4-10)16(19)20/h3-6,12H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t12-/m1/s1
InChIKeyCXBMTUCKIPMSNC-GFCCVEGCSA-N
MW295.30 g/mol
LogP0.36
Rot. Bonds7

About (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide

(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 10924392) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID10924392
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide
SMILESCOC[C@@H](NC(C)=O)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(17)15-12(8-21-2)13(18)14-7-10-3-5-11(6-4-10)16(19)20/h3-6,12H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t12-/m1/s1
InChIKeyCXBMTUCKIPMSNC-GFCCVEGCSA-N
XLogP0.36
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide (CID 10924392) is (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide is COC[C@@H](NC(C)=O)C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is CXBMTUCKIPMSNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(17)15-12(8-21-2)13(18)14-7-10-3-5-11(6-4-10)16(19)20/h3-6,12H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t12-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide?
(2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 295.30 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methoxy-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 10924392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).