(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid

C18H28N2O3 — CID 175043115

IUPAC(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCCC1CCc2ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c21
InChIInChI=1S/C18H28N2O3/c1-4-12-5-6-13-7-8-20-14(16(12)13)10-18(23,17(21)22)15(19)9-11(2)3/h7-8,11-12,15,23H,4-6,9-10,19H2,1-3H3,(H,21,22)/t12?,15-,18?/m0/s1
InChIKeyWSVSXVLVAJQYFE-KVIBHRHWSA-N
MW320.43 g/mol
LogP2.25
Rot. Bonds7

About (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid

(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid (PubChem CID 175043115) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid
PubChem CID175043115
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid
SMILESCCC1CCc2ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c21
InChIInChI=1S/C18H28N2O3/c1-4-12-5-6-13-7-8-20-14(16(12)13)10-18(23,17(21)22)15(19)9-11(2)3/h7-8,11-12,15,23H,4-6,9-10,19H2,1-3H3,(H,21,22)/t12?,15-,18?/m0/s1
InChIKeyWSVSXVLVAJQYFE-KVIBHRHWSA-N
XLogP2.25
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid (CID 175043115) is (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid is CCC1CCc2ccnc(CC(O)(C(=O)O)[C@@H](N)CC(C)C)c21.
What is the InChIKey of (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid?
The InChIKey is WSVSXVLVAJQYFE-KVIBHRHWSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-12-5-6-13-7-8-20-14(16(12)13)10-18(23,17(21)22)15(19)9-11(2)3/h7-8,11-12,15,23H,4-6,9-10,19H2,1-3H3,(H,21,22)/t12?,15-,18?/m0/s1.
What are the key properties of (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid?
(3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid has a molecular weight of 320.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-[(7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)methyl]-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 175043115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).