(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C13H24N2O4S — CID 104910645

IUPAC(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-20-8-6-11(12(17)18)14-13(19)15-7-4-2-3-5-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLWICBQSQPYJHAX-RRKGBCIJSA-N
MW304.41 g/mol
LogP1.14
Rot. Bonds6

About (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910645) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104910645
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-20-8-6-11(12(17)18)14-13(19)15-7-4-2-3-5-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLWICBQSQPYJHAX-RRKGBCIJSA-N
XLogP1.14
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methoxypropanoic acid
CID 81084776
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2S)-4-hydroxy-2-[(2-propylpiperidine-1-carbonyl)amino]butanoic acid
CID 107828734
(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 104690935
(2R)-3-hydroxy-2-[(2-propylpiperidine-1-carbonyl)amino]propanoic acid
CID 83055978
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
(2S)-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 79931671
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
(2S)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 104910645) is (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LWICBQSQPYJHAX-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-20-8-6-11(12(17)18)14-13(19)15-7-4-2-3-5-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).