(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid

C11H22N2O3S — CID 107567623

IUPAC(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCC(C)(C)SC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-6-8(9(14)15)13-10(16)12-7-11(2,3)17-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeySXQHJRJJKSYHLH-QMMMGPOBSA-N
MW262.37 g/mol
LogP1.68
Rot. Bonds7

About (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid (PubChem CID 107567623) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
PubChem CID107567623
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCC(C)(C)SC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-6-8(9(14)15)13-10(16)12-7-11(2,3)17-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1
InChIKeySXQHJRJJKSYHLH-QMMMGPOBSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
(2R)-2-(2,2-dimethylheptylcarbamoylamino)pentanoic acid
CID 107567309
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 104864506
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084
(2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]pentanoic acid
CID 107566284
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
CID 112588497
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
2-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 24704064
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid (CID 107567623) is (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCC(C)(C)SC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The InChIKey is SXQHJRJJKSYHLH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-6-8(9(14)15)13-10(16)12-7-11(2,3)17-4/h8H,5-7H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107567623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).