(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid

C9H16N2O4 — CID 172718886

IUPAC(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid
SMILESCCC[C@@](CC(N)=O)(C(=O)O)C(=O)NC
InChIInChI=1S/C9H16N2O4/c1-3-4-9(8(14)15,5-6(10)12)7(13)11-2/h3-5H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t9-/m0/s1
InChIKeyGFRKDKZNBVTVIS-VIFPVBQESA-N
MW216.24 g/mol
LogP-0.52
Rot. Bonds6

About (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid

(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid (PubChem CID 172718886) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid
PubChem CID172718886
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid
SMILESCCC[C@@](CC(N)=O)(C(=O)O)C(=O)NC
InChIInChI=1S/C9H16N2O4/c1-3-4-9(8(14)15,5-6(10)12)7(13)11-2/h3-5H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t9-/m0/s1
InChIKeyGFRKDKZNBVTVIS-VIFPVBQESA-N
XLogP-0.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
2-carbonobromidoyl-2-propylpentanoic acid
CID 21328881
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
CID 106736029
2,3-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 107889835
4-methyl-4-propylheptanamide
CID 90273698
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid?
The IUPAC name of (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid (CID 172718886) is (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid.
What is the SMILES notation for (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid?
The canonical SMILES for (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid is CCC[C@@](CC(N)=O)(C(=O)O)C(=O)NC.
What is the InChIKey of (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid?
The InChIKey is GFRKDKZNBVTVIS-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-4-9(8(14)15,5-6(10)12)7(13)11-2/h3-5H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid?
(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid is sourced from PubChem (CID 172718886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).