2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid

C11H19NO4S — CID 12769072

IUPAC2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid
SMILESCC(=O)SCC(CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-7(2)4-9(6-17-8(3)13)11(16)12-5-10(14)15/h7,9H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyCLEIVJDQTJFRTQ-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.13
Rot. Bonds7

About 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid

2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid (PubChem CID 12769072) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid
PubChem CID12769072
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid
SMILESCC(=O)SCC(CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-7(2)4-9(6-17-8(3)13)11(16)12-5-10(14)15/h7,9H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyCLEIVJDQTJFRTQ-UHFFFAOYSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
CID 12769074
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
(2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22823069
2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid
CID 58605317
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
sodium;2-[[(2S)-2-(2,2-dimethylhydrazinyl)-4-methylpentanoyl]amino]acetic acid;hydroxide
CID 172768548
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid (CID 12769072) is 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid is CC(=O)SCC(CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid?
The InChIKey is CLEIVJDQTJFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-7(2)4-9(6-17-8(3)13)11(16)12-5-10(14)15/h7,9H,4-6H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid?
2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid has a molecular weight of 261.34 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 12769072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).