(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid

C14H26N2O5S — CID 46227590

IUPAC(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CCCSC)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-9(2)8-11(13(19)21-3)16-14(20)15-10(12(17)18)6-5-7-22-4/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyQCHZPRMVMIXVCG-QWRGUYRKSA-N
MW334.44 g/mol
LogP1.47
Rot. Bonds10

About (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid

(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid (PubChem CID 46227590) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid
PubChem CID46227590
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CCCSC)C(=O)O
InChIInChI=1S/C14H26N2O5S/c1-9(2)8-11(13(19)21-3)16-14(20)15-10(12(17)18)6-5-7-22-4/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyQCHZPRMVMIXVCG-QWRGUYRKSA-N
XLogP1.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid (CID 46227590) is (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid is COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CCCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid?
The InChIKey is QCHZPRMVMIXVCG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-9(2)8-11(13(19)21-3)16-14(20)15-10(12(17)18)6-5-7-22-4/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid?
(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid has a molecular weight of 334.44 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoylamino]-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 46227590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).