(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid

C13H22FN3O5 — CID 167899564

IUPAC(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid
SMILESCCOC(=O)C1CN(C(=O)[C@@H](F)C[C@H](N)C(=O)O)CCC1N
InChIInChI=1S/C13H22FN3O5/c1-2-22-13(21)7-6-17(4-3-9(7)15)11(18)8(14)5-10(16)12(19)20/h7-10H,2-6,15-16H2,1H3,(H,19,20)/t7?,8-,9?,10-/m0/s1
InChIKeyDZYDAOPFQONOJG-LRHRNSLUSA-N
MW319.33 g/mol
LogP-1.13
Rot. Bonds6

About (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid

(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid (PubChem CID 167899564) has the molecular formula C13H22FN3O5 and a molecular weight of 319.33 g/mol. Its IUPAC name is (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid
PubChem CID167899564
Molecular FormulaC13H22FN3O5
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid
SMILESCCOC(=O)C1CN(C(=O)[C@@H](F)C[C@H](N)C(=O)O)CCC1N
InChIInChI=1S/C13H22FN3O5/c1-2-22-13(21)7-6-17(4-3-9(7)15)11(18)8(14)5-10(16)12(19)20/h7-10H,2-6,15-16H2,1H3,(H,19,20)/t7?,8-,9?,10-/m0/s1
InChIKeyDZYDAOPFQONOJG-LRHRNSLUSA-N
XLogP-1.13
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid?
The IUPAC name of (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid (CID 167899564) is (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid.
What is the SMILES notation for (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid?
The canonical SMILES for (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid is CCOC(=O)C1CN(C(=O)[C@@H](F)C[C@H](N)C(=O)O)CCC1N.
What is the InChIKey of (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid?
The InChIKey is DZYDAOPFQONOJG-LRHRNSLUSA-N. The full InChI is InChI=1S/C13H22FN3O5/c1-2-22-13(21)7-6-17(4-3-9(7)15)11(18)8(14)5-10(16)12(19)20/h7-10H,2-6,15-16H2,1H3,(H,19,20)/t7?,8-,9?,10-/m0/s1.
What are the key properties of (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid?
(2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid has a molecular weight of 319.33 g/mol, XLogP of -1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-5-(4-amino-3-ethoxycarbonylpiperidin-1-yl)-4-fluoro-5-oxopentanoic acid is sourced from PubChem (CID 167899564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).