(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid

C12H23N3O4 — CID 114005552

IUPAC(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCN1CCCCC1CNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-15-6-3-2-4-9(15)8-13-12(19)14-10(5-7-16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyJXRMCTGSDYBNDL-AXDSSHIGSA-N
MW273.33 g/mol
LogP-0.39
Rot. Bonds6

About (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114005552) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID114005552
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCN1CCCCC1CNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-15-6-3-2-4-9(15)8-13-12(19)14-10(5-7-16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyJXRMCTGSDYBNDL-AXDSSHIGSA-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

(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
(2S)-4-hydroxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]butanoic acid
CID 107827202
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
4-methyl-5-[(1-methylpiperidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 82014411
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021229
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613
(2R)-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757650
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
2,2-dimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]propanoic acid
CID 113308220

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid (CID 114005552) is (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid is CN1CCCCC1CNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is JXRMCTGSDYBNDL-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-15-6-3-2-4-9(15)8-13-12(19)14-10(5-7-16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic 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)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114005552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).