(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid

C12H22N2O4 — CID 79010218

IUPAC(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)9-4-6-18-7-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyYGKIWMVAVNBOHK-SNVBAGLBSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds4

About (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid

(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid (PubChem CID 79010218) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid
PubChem CID79010218
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)9-4-6-18-7-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyYGKIWMVAVNBOHK-SNVBAGLBSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]butanoic acid
CID 82742598
3-methyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61189781
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2R)-5-amino-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830602
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158
(2R)-5-methoxy-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107826352
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61202510
2-[[methyl(oxan-4-yl)carbamoyl]amino]acetic acid
CID 43611566
3-methyl-2-[[methyl(piperidin-4-yl)carbamoyl]amino]pentanoic acid
CID 61408349
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid (CID 79010218) is (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)N(C)C1CCOCC1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid?
The InChIKey is YGKIWMVAVNBOHK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)9-4-6-18-7-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79010218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).