2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide

C9H18N2O2S — CID 173010831

IUPAC2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide
SMILESCC(C)CC(N)C(=O)NC(C=O)CS
InChIInChI=1S/C9H18N2O2S/c1-6(2)3-8(10)9(13)11-7(4-12)5-14/h4,6-8,14H,3,5,10H2,1-2H3,(H,11,13)
InChIKeyHBCZUIMAKQQDSG-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.03
Rot. Bonds6

About 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide

2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide (PubChem CID 173010831) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide
PubChem CID173010831
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide
SMILESCC(C)CC(N)C(=O)NC(C=O)CS
InChIInChI=1S/C9H18N2O2S/c1-6(2)3-8(10)9(13)11-7(4-12)5-14/h4,6-8,14H,3,5,10H2,1-2H3,(H,11,13)
InChIKeyHBCZUIMAKQQDSG-UHFFFAOYSA-N
XLogP-0.03
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
2-amino-N-[(2S)-1-oxo-3-sulfanylpropan-2-yl]butanamide
CID 123738859
2-amino-4-methyl-N-(1-oxopentan-2-yl)pentanamide
CID 19826425
2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 54330338
N-[[(2S)-2-amino-4-methylpentanoyl]amino]formamide
CID 170202980
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 154573898
(2S,3R)-2-amino-3-hydroxy-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 173121896
(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 173062226
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22704255
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22706498
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22702537

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide?
The IUPAC name of 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide (CID 173010831) is 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide is CC(C)CC(N)C(=O)NC(C=O)CS.
What is the InChIKey of 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide?
The InChIKey is HBCZUIMAKQQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-6(2)3-8(10)9(13)11-7(4-12)5-14/h4,6-8,14H,3,5,10H2,1-2H3,(H,11,13).
What are the key properties of 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide?
2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide has a molecular weight of 218.32 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide is sourced from PubChem (CID 173010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).