(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide

C11H18N2O4 — CID 53343350

IUPAC(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=O)C(C)C
InChIInChI=1S/C11H18N2O4/c1-6(2)10(9(16)5-14)13-11(17)7(3)12-8(4)15/h5-7,10H,1-4H3,(H,12,15)(H,13,17)/t7-,10-/m0/s1
InChIKeyDWSKCVPSKSJLJA-XVKPBYJWSA-N
MW242.27 g/mol
LogP-0.58
Rot. Bonds6

About (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide

(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide (PubChem CID 53343350) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide
PubChem CID53343350
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=O)C(C)C
InChIInChI=1S/C11H18N2O4/c1-6(2)10(9(16)5-14)13-11(17)7(3)12-8(4)15/h5-7,10H,1-4H3,(H,12,15)(H,13,17)/t7-,10-/m0/s1
InChIKeyDWSKCVPSKSJLJA-XVKPBYJWSA-N
XLogP-0.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
2-acetamido-N-[1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]propanamide
CID 163702587
2-acetamido-N-[1-oxo-1-[[1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]propan-2-yl]propanamide
CID 173042911
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
2-acetamido-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252281
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3,4-dioxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 156963229
(3S)-3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[1-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 134602775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide (CID 53343350) is (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide is CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide?
The InChIKey is DWSKCVPSKSJLJA-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-6(2)10(9(16)5-14)13-11(17)7(3)12-8(4)15/h5-7,10H,1-4H3,(H,12,15)(H,13,17)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide?
(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide has a molecular weight of 242.27 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide is sourced from PubChem (CID 53343350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).