(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid

C11H19NO4 — CID 14884359

IUPAC(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-8H,5H2,1-4H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyBSOGUEDWULRQQK-QMMMGPOBSA-N
MW229.28 g/mol
LogP0.83
Rot. Bonds6

About (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid (PubChem CID 14884359) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid
PubChem CID14884359
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-8H,5H2,1-4H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyBSOGUEDWULRQQK-QMMMGPOBSA-N
XLogP0.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 24703550
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid (CID 14884359) is (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)C(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid?
The InChIKey is BSOGUEDWULRQQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6(2)5-8(11(15)16)12-10(14)9(13)7(3)4/h6-8H,5H2,1-4H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid is sourced from PubChem (CID 14884359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).