(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid

C12H24N2O3S — CID 114126333

IUPAC(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
SMILESCC[C@@H](NC(=O)NCCCCCCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-3-10(11(15)16)14-12(17)13-8-6-4-5-7-9-18-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyNVZBKVLXSUVGFZ-SNVBAGLBSA-N
MW276.40 g/mol
LogP2.07
Rot. Bonds10

About (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid

(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid (PubChem CID 114126333) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
PubChem CID114126333
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
SMILESCC[C@@H](NC(=O)NCCCCCCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-3-10(11(15)16)14-12(17)13-8-6-4-5-7-9-18-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyNVZBKVLXSUVGFZ-SNVBAGLBSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.07
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

(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid (CID 114126333) is (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid is CC[C@@H](NC(=O)NCCCCCCSC)C(=O)O.
What is the InChIKey of (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid?
The InChIKey is NVZBKVLXSUVGFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-10(11(15)16)14-12(17)13-8-6-4-5-7-9-18-2/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1.
What are the key properties of (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid?
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114126333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).