2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid

C16H30N2O4S3 — CID 159105478

IUPAC2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid
SMILESCC1CCC(S)(C(N)C(=O)O)CC1.NC(C(=O)O)C1(S)CCSCC1
InChIInChI=1S/C9H17NO2S.C7H13NO2S2/c1-6-2-4-9(13,5-3-6)7(10)8(11)12;8-5(6(9)10)7(11)1-3-12-4-2-7/h6-7,13H,2-5,10H2,1H3,(H,11,12);5,11H,1-4,8H2,(H,9,10)
InChIKeyKDVCTQJYWZYWEM-UHFFFAOYSA-N
MW410.63 g/mol
LogP1.87
Rot. Bonds4

About 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid

2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid (PubChem CID 159105478) has the molecular formula C16H30N2O4S3 and a molecular weight of 410.63 g/mol. Its IUPAC name is 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid
PubChem CID159105478
Molecular FormulaC16H30N2O4S3
Molecular Weight410.63 g/mol
Exact Mass410.14
IUPAC Name2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid
SMILESCC1CCC(S)(C(N)C(=O)O)CC1.NC(C(=O)O)C1(S)CCSCC1
InChIInChI=1S/C9H17NO2S.C7H13NO2S2/c1-6-2-4-9(13,5-3-6)7(10)8(11)12;8-5(6(9)10)7(11)1-3-12-4-2-7/h6-7,13H,2-5,10H2,1H3,(H,11,12);5,11H,1-4,8H2,(H,9,10)
InChIKeyKDVCTQJYWZYWEM-UHFFFAOYSA-N
XLogP1.87
TPSA126.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic 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

2-amino-2-(4-sulfanylthian-4-yl)acetic acid;hydrochloride
CID 86736267
(2S)-2-(1-amino-4-methylcyclohexyl)propanoic acid
CID 166844123
2-(6-thiaspiro[2.5]octan-2-yl)propanoic acid
CID 84669587
2-amino-2-hydroxyacetic acid;methylcyclopropane
CID 67301072
2-amino-3-methylbutanoic acid;methylcyclopropane
CID 66778248
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
2-aminopropanoic acid;methylcyclohexane
CID 145362127
ethane;3-methyl-8-thiaspiro[4.5]decane
CID 144515809
4-methyl-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 79425643
(2S)-2-amino-2-(4-methylcyclohexyl)acetic acid
CID 57462435
3-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]butanamide
CID 62553215
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid?
The IUPAC name of 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid (CID 159105478) is 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid?
The canonical SMILES for 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid is CC1CCC(S)(C(N)C(=O)O)CC1.NC(C(=O)O)C1(S)CCSCC1.
What is the InChIKey of 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid?
The InChIKey is KDVCTQJYWZYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.C7H13NO2S2/c1-6-2-4-9(13,5-3-6)7(10)8(11)12;8-5(6(9)10)7(11)1-3-12-4-2-7/h6-7,13H,2-5,10H2,1H3,(H,11,12);5,11H,1-4,8H2,(H,9,10).
What are the key properties of 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid?
2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid has a molecular weight of 410.63 g/mol, XLogP of 1.87, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methyl-1-sulfanylcyclohexyl)acetic acid;2-amino-2-(4-sulfanylthian-4-yl)acetic acid is sourced from PubChem (CID 159105478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).