(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid

C13H21NO2 — CID 90420621

IUPAC(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid
SMILESCC(CC1CC2=CCCC2C1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H21NO2/c1-8(12(14)13(15)16)5-9-6-10-3-2-4-11(10)7-9/h3,8-9,11-12H,2,4-7,14H2,1H3,(H,15,16)/t8?,9?,11?,12-/m1/s1
InChIKeyAMFGPMLMAOUIKT-HYHRHQCWSA-N
MW223.32 g/mol
LogP2.17
Rot. Bonds4

About (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid

(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid (PubChem CID 90420621) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid
PubChem CID90420621
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid
SMILESCC(CC1CC2=CCCC2C1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H21NO2/c1-8(12(14)13(15)16)5-9-6-10-3-2-4-11(10)7-9/h3,8-9,11-12H,2,4-7,14H2,1H3,(H,15,16)/t8?,9?,11?,12-/m1/s1
InChIKeyAMFGPMLMAOUIKT-HYHRHQCWSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid?
The IUPAC name of (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid (CID 90420621) is (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid.
What is the SMILES notation for (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid?
The canonical SMILES for (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid is CC(CC1CC2=CCCC2C1)[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid?
The InChIKey is AMFGPMLMAOUIKT-HYHRHQCWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(12(14)13(15)16)5-9-6-10-3-2-4-11(10)7-9/h3,8-9,11-12H,2,4-7,14H2,1H3,(H,15,16)/t8?,9?,11?,12-/m1/s1.
What are the key properties of (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid?
(2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,2,3,3a,4,5-hexahydropentalen-2-yl)-2-amino-3-methylbutanoic acid is sourced from PubChem (CID 90420621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).