(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid

C12H21NO4S — CID 22859209

IUPAC(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)SCC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-7(2)5-10(12(16)17)13-11(15)8(3)6-18-9(4)14/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyOJFADTPJWXLPPX-HTLJXXAVSA-N
MW275.37 g/mol
LogP1.52
Rot. Bonds7

About (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 22859209) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID22859209
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)SCC(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-7(2)5-10(12(16)17)13-11(15)8(3)6-18-9(4)14/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyOJFADTPJWXLPPX-HTLJXXAVSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid (CID 22859209) is (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid is CC(=O)SCC(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is OJFADTPJWXLPPX-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-7(2)5-10(12(16)17)13-11(15)8(3)6-18-9(4)14/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 22859209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).