(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid

C12H23N3O4 — CID 114007115

IUPAC(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
SMILESCN1CCC(N(C)C(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-14-7-4-9(5-8-14)15(2)12(19)13-6-3-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyZJVKGMNZEDPCBQ-JTQLQIEISA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds5

About (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid (PubChem CID 114007115) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
PubChem CID114007115
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
SMILESCN1CCC(N(C)C(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-14-7-4-9(5-8-14)15(2)12(19)13-6-3-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyZJVKGMNZEDPCBQ-JTQLQIEISA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 107838739
(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 114007276
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
4-[[cyclopropyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838309
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838520
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
4-[[cyclopentyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838455
3-(cyclopentylmethyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108902528
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839972
2-ethyl-2-[[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]butanoic acid
CID 115430777
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid (CID 114007115) is (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid is CN1CCC(N(C)C(=O)NCC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid?
The InChIKey is ZJVKGMNZEDPCBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O4/c1-14-7-4-9(5-8-14)15(2)12(19)13-6-3-10(16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 114007115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).