2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid

C13H23N3O2S — CID 104527631

IUPAC2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCC(C)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C13H23N3O2S/c1-3-4-5-6-7-9(2)15-13-16-10(8-19-13)11(14)12(17)18/h8-9,11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAXZINVKZTYSZIQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.00
Rot. Bonds9

About 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527631) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID104527631
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCC(C)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C13H23N3O2S/c1-3-4-5-6-7-9(2)15-13-16-10(8-19-13)11(14)12(17)18/h8-9,11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAXZINVKZTYSZIQ-UHFFFAOYSA-N
XLogP3.00
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(pentan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527355
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527337
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104527769
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 113423061
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
2-amino-2-(2-butan-2-yl-1,3-thiazol-4-yl)acetic acid
CID 104527038
5-N-octan-2-yl-1,2,4-thiadiazole-3,5-diamine
CID 66277904
5-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 82846018

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (CID 104527631) is 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is CCCCCCC(C)Nc1nc(C(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AXZINVKZTYSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-4-5-6-7-9(2)15-13-16-10(8-19-13)11(14)12(17)18/h8-9,11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).