(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid

C11H22N2O3S — CID 63957297

IUPAC(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-8(2)9(10(14)15)13-11(16)12-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t8?,9-/m0/s1
InChIKeyILCHWXOWOFHTGG-GKAPJAKFSA-N
MW262.37 g/mol
LogP1.54
Rot. Bonds8

About (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid (PubChem CID 63957297) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
PubChem CID63957297
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-8(2)9(10(14)15)13-11(16)12-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t8?,9-/m0/s1
InChIKeyILCHWXOWOFHTGG-GKAPJAKFSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid (CID 63957297) is (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)NCCCSC)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
The InChIKey is ILCHWXOWOFHTGG-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-8(2)9(10(14)15)13-11(16)12-6-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 63957297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).