1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid

C13H24N2O3S — CID 104908422

IUPAC1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-13(12(17)18)5-7-15(8-6-13)11(16)10(14)4-9-19-2/h10H,3-9,14H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyXUZOAPNJIMTRDH-SNVBAGLBSA-N
MW288.41 g/mol
LogP1.17
Rot. Bonds6

About 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid

1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 104908422) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID104908422
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-13(12(17)18)5-7-15(8-6-13)11(16)10(14)4-9-19-2/h10H,3-9,14H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyXUZOAPNJIMTRDH-SNVBAGLBSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-amino-4-methylpentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104903454
(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119315111
4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
CID 65066458
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
1-[2-(aminomethyl)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 65228007
(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 154918548
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165122
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid (CID 104908422) is 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)[C@H](N)CCSC)CC1.
What is the InChIKey of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is XUZOAPNJIMTRDH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-13(12(17)18)5-7-15(8-6-13)11(16)10(14)4-9-19-2/h10H,3-9,14H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 104908422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).