4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid

C13H25NO3S — CID 119188306

IUPAC4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
SMILESCC(C)CCSCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)5-6-18-8-12(15)14-11(13(16)17)7-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySPNJOHGYQXECAZ-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.38
Rot. Bonds9

About 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid (PubChem CID 119188306) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
PubChem CID119188306
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
SMILESCC(C)CCSCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)5-6-18-8-12(15)14-11(13(16)17)7-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeySPNJOHGYQXECAZ-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
CID 114234463
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid (CID 119188306) is 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid is CC(C)CCSCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid?
The InChIKey is SPNJOHGYQXECAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)5-6-18-8-12(15)14-11(13(16)17)7-10(3)4/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119188306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).