(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid

C11H22N2O3S — CID 104867026

IUPAC(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
SMILESCSC(C)CCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-5-8(3)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyJGBHWBHNWNFMRC-YGPZHTELSA-N
MW262.38 g/mol
LogP1.54
Rot. Bonds7

About (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid

(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid (PubChem CID 104867026) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
PubChem CID104867026
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
SMILESCSC(C)CCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-5-8(3)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyJGBHWBHNWNFMRC-YGPZHTELSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
CID 116537516
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 16789059
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 104864506
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid (CID 104867026) is (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid is CSC(C)CCNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid?
The InChIKey is JGBHWBHNWNFMRC-YGPZHTELSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-7(2)9(10(14)15)13-11(16)12-6-5-8(3)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid has a molecular weight of 262.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104867026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).