[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid

C13H21N3O2 — CID 69010862

IUPAC[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@@H](N)Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16(12(17)18)9-11(14)7-10-5-4-6-15-8-10/h4-6,8,11H,7,9,14H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyAGGGHUGZCGXTGV-NSHDSACASA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds4

About [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid

[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid (PubChem CID 69010862) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid
PubChem CID69010862
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@@H](N)Cc1cccnc1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16(12(17)18)9-11(14)7-10-5-4-6-15-8-10/h4-6,8,11H,7,9,14H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyAGGGHUGZCGXTGV-NSHDSACASA-N
XLogP1.73
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid (CID 69010862) is [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@@H](N)Cc1cccnc1)C(=O)O.
What is the InChIKey of [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid?
The InChIKey is AGGGHUGZCGXTGV-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)16(12(17)18)9-11(14)7-10-5-4-6-15-8-10/h4-6,8,11H,7,9,14H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid?
[(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid has a molecular weight of 251.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-pyridin-3-ylpropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 69010862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).