(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid

C12H23N3O3 — CID 79009869

IUPAC(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)NC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)13-9-5-4-6-15(3)7-9/h8-10H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t9?,10-/m1/s1
InChIKeyIDNMMPVJJHOYFL-QVDQXJPCSA-N
MW257.33 g/mol
LogP0.49
Rot. Bonds4

About (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid

(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid (PubChem CID 79009869) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
PubChem CID79009869
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)NC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)13-9-5-4-6-15(3)7-9/h8-10H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t9?,10-/m1/s1
InChIKeyIDNMMPVJJHOYFL-QVDQXJPCSA-N
XLogP0.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
1-[(3R)-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 59568945
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
2-[(1-ethylpiperidin-3-yl)carbamoylamino]-3-methylpentanoic acid
CID 61478379
3-methyl-2-(methylaminomethyl)-N-(1-methylpiperidin-3-yl)butanamide
CID 115187655
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158
2-[1-[(1-methylpiperidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374686
1-(1-methylpiperidin-3-yl)-3-piperidin-4-ylurea
CID 117234729
(2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79010718
2-[(1-methylpiperidin-3-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817105
4-hydroxy-N-(1-methylpiperidin-3-yl)pentanamide
CID 79191755

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid (CID 79009869) is (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid is CC(C)[C@@H](NC(=O)NC1CCCN(C)C1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
The InChIKey is IDNMMPVJJHOYFL-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(2)10(11(16)17)14-12(18)13-9-5-4-6-15(3)7-9/h8-10H,4-7H2,1-3H3,(H,16,17)(H2,13,14,18)/t9?,10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid?
(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79009869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).