H-D-Leu-pna

C12H17N3O3 — CID 7269396

IUPAC(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
SMILESCC(C)C[C@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
InChIInChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyAXZJHDNQDSVIDR-LLVKDONJSA-N
MW251.28 g/mol
LogP1.70
Rot. Bonds4

About H-D-Leu-pna

H-D-Leu-pna (PubChem CID 7269396) has the molecular formula C12H17N3O3 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide.

Molecular Properties

Compound NameH-D-Leu-pna
PubChem CID7269396
Molecular FormulaC12H17N3O3
Molecular Weight251.28 g/mol
Exact Mass251.13
IUPAC Name(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
SMILESCC(C)C[C@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
InChIInChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyAXZJHDNQDSVIDR-LLVKDONJSA-N
XLogP1.70
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity293

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 H-D-Leu-pna?
The IUPAC name of H-D-Leu-pna (CID 7269396) is (2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide.
What is the SMILES notation for H-D-Leu-pna?
The canonical SMILES for H-D-Leu-pna is CC(C)C[C@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N.
What is the InChIKey of H-D-Leu-pna?
The InChIKey is AXZJHDNQDSVIDR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m1/s1.
What are the key properties of H-D-Leu-pna?
H-D-Leu-pna has a molecular weight of 251.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for H-D-Leu-pna is sourced from PubChem (CID 7269396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).