(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide

C12H22N2O3 — CID 167869588

IUPAC(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide
SMILESCCC(C)C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C12H22N2O3/c1-5-7(3)9(11(13)16)14-12(17)10(15)8(4)6-2/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,17)/t7-,8?,9-/m0/s1
InChIKeyBFCCMGALKCSLTP-SMOXQLQSSA-N
MW242.32 g/mol
LogP0.62
Rot. Bonds7

About (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide

(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide (PubChem CID 167869588) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide
PubChem CID167869588
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide
SMILESCCC(C)C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C12H22N2O3/c1-5-7(3)9(11(13)16)14-12(17)10(15)8(4)6-2/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,17)/t7-,8?,9-/m0/s1
InChIKeyBFCCMGALKCSLTP-SMOXQLQSSA-N
XLogP0.62
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.62
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,3S)-2-acetamido-3-methylpentanamide
CID 6950966
(2S)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 87725663
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78790829
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
(2S,5S)-2,6-dimethyl-5-(methylamino)-4-oxooctanamide
CID 158124322
(2S)-2-amino-3-methylpentanamide
CID 10290817
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569
methane;2-methylbutanamide
CID 158835184
2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide
CID 75535726
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(3S)-2-amino-3-methylpentanamide;sulfane
CID 159517895
(3-methyl-2-oxopentanoyl) (2S,3S)-2-amino-3-methylpentanoate
CID 57061538

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide?
The IUPAC name of (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide (CID 167869588) is (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide is CCC(C)C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide?
The InChIKey is BFCCMGALKCSLTP-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7(3)9(11(13)16)14-12(17)10(15)8(4)6-2/h7-9H,5-6H2,1-4H3,(H2,13,16)(H,14,17)/t7-,8?,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide?
(2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide has a molecular weight of 242.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(3-methyl-2-oxopentanoyl)amino]pentanamide is sourced from PubChem (CID 167869588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).