(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid

C12H23N3O4 — CID 107838747

IUPAC(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)NC[C@H](O)C(=O)O)C1CCNCC1
InChIInChI=1S/C12H23N3O4/c1-2-7-15(9-3-5-13-6-4-9)12(19)14-8-10(16)11(17)18/h9-10,13,16H,2-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyBLLOKARLVICTKQ-JTQLQIEISA-N
MW273.33 g/mol
LogP-0.39
Rot. Bonds6

About (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid (PubChem CID 107838747) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid
PubChem CID107838747
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)NC[C@H](O)C(=O)O)C1CCNCC1
InChIInChI=1S/C12H23N3O4/c1-2-7-15(9-3-5-13-6-4-9)12(19)14-8-10(16)11(17)18/h9-10,13,16H,2-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyBLLOKARLVICTKQ-JTQLQIEISA-N
XLogP-0.39
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66167992
2-[[piperidin-4-yl(propyl)carbamoyl]amino]acetic acid
CID 61408503
(2S)-3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61408174
3-methyl-2-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 61407942
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
3-methyl-3-[[piperidin-4-yl(propyl)carbamoyl]amino]butanoic acid
CID 64700277
3-phenyl-1-piperidin-4-yl-1-propylurea
CID 18372791
(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 107838739
4-[piperidin-4-yl(propyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782800
2-methyl-N-piperidin-4-yl-N-propylcyclopropane-1-carboxamide
CID 60806583
2-hydroxy-3-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]propanoic acid
CID 66167409
3-methoxy-2-methyl-N-piperidin-4-yl-N-propylpropanamide
CID 119824204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid (CID 107838747) is (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid is CCCN(C(=O)NC[C@H](O)C(=O)O)C1CCNCC1.
What is the InChIKey of (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid?
The InChIKey is BLLOKARLVICTKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-7-15(9-3-5-13-6-4-9)12(19)14-8-10(16)11(17)18/h9-10,13,16H,2-8H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107838747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).