pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate

C17H34N2O2 — CID 59967406

IUPACpentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](N)C1
InChIInChI=1S/C17H34N2O2/c1-6-13(5)16(17(20)21-15(7-2)8-3)19-10-12(4)9-14(18)11-19/h12-16H,6-11,18H2,1-5H3/t12?,13?,14-,16+/m1/s1
InChIKeyDKWXRUZRGMVEJS-MNSOJDNVSA-N
MW298.47 g/mol
LogP2.80
Rot. Bonds7

About pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate

pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate (PubChem CID 59967406) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate
PubChem CID59967406
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Namepentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate
SMILESCCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](N)C1
InChIInChI=1S/C17H34N2O2/c1-6-13(5)16(17(20)21-15(7-2)8-3)19-10-12(4)9-14(18)11-19/h12-16H,6-11,18H2,1-5H3/t12?,13?,14-,16+/m1/s1
InChIKeyDKWXRUZRGMVEJS-MNSOJDNVSA-N
XLogP2.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate?
The IUPAC name of pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate (CID 59967406) is pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate.
What is the SMILES notation for pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate?
The canonical SMILES for pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate is CCC(CC)OC(=O)[C@H](C(C)CC)N1CC(C)C[C@@H](N)C1.
What is the InChIKey of pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate?
The InChIKey is DKWXRUZRGMVEJS-MNSOJDNVSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-6-13(5)16(17(20)21-15(7-2)8-3)19-10-12(4)9-14(18)11-19/h12-16H,6-11,18H2,1-5H3/t12?,13?,14-,16+/m1/s1.
What are the key properties of pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate?
pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate has a molecular weight of 298.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2-[(3R)-3-amino-5-methylpiperidin-1-yl]-3-methylpentanoate is sourced from PubChem (CID 59967406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).