(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid

C11H21N3O4 — CID 107838739

IUPAC(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCC[C@H](O)C(=O)O)C1CCNCC1
InChIInChI=1S/C11H21N3O4/c1-14(8-2-5-12-6-3-8)11(18)13-7-4-9(15)10(16)17/h8-9,12,15H,2-7H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyKQSKSFBDWAOMTA-VIFPVBQESA-N
MW259.31 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid (PubChem CID 107838739) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
PubChem CID107838739
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCC[C@H](O)C(=O)O)C1CCNCC1
InChIInChI=1S/C11H21N3O4/c1-14(8-2-5-12-6-3-8)11(18)13-7-4-9(15)10(16)17/h8-9,12,15H,2-7H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyKQSKSFBDWAOMTA-VIFPVBQESA-N
XLogP-0.78
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 114007115
1-methyl-1-piperidin-4-yl-3-propylurea
CID 20569907
(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 114007276
4-[[cyclopropyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838309
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-2-hydroxy-4-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 107838707
4-hydroxy-2-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61408256
4-[[cyclopentyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838455
(2S)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838520
3-[[[methyl(piperidin-4-yl)carbamoyl]amino]methyl]pentanoic acid
CID 81069336
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839972
2-hydroxy-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 114006841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid (CID 107838739) is (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid is CN(C(=O)NCC[C@H](O)C(=O)O)C1CCNCC1.
What is the InChIKey of (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid?
The InChIKey is KQSKSFBDWAOMTA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O4/c1-14(8-2-5-12-6-3-8)11(18)13-7-4-9(15)10(16)17/h8-9,12,15H,2-7H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107838739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).