3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid

C17H29N3O4 — CID 10382578

IUPAC3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1CCC[C@H](CCC2CCNCC2)C1=O
InChIInChI=1S/C17H29N3O4/c21-15(19-10-7-16(22)23)12-20-11-1-2-14(17(20)24)4-3-13-5-8-18-9-6-13/h13-14,18H,1-12H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyBHVYVHFYFNCJHA-CQSZACIVSA-N
MW339.44 g/mol
LogP0.60
Rot. Bonds8

About 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid

3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 10382578) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid
PubChem CID10382578
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN1CCC[C@H](CCC2CCNCC2)C1=O
InChIInChI=1S/C17H29N3O4/c21-15(19-10-7-16(22)23)12-20-11-1-2-14(17(20)24)4-3-13-5-8-18-9-6-13/h13-14,18H,1-12H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyBHVYVHFYFNCJHA-CQSZACIVSA-N
XLogP0.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid (CID 10382578) is 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CN1CCC[C@H](CCC2CCNCC2)C1=O.
What is the InChIKey of 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is BHVYVHFYFNCJHA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29N3O4/c21-15(19-10-7-16(22)23)12-20-11-1-2-14(17(20)24)4-3-13-5-8-18-9-6-13/h13-14,18H,1-12H2,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid?
3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3S)-2-oxo-3-(2-piperidin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10382578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).