2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid

C13H17NO3S — CID 107132999

IUPAC2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
SMILESCOc1ccc(NC(C(=O)O)C2CCSC2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-11-4-2-10(3-5-11)14-12(13(15)16)9-6-7-18-8-9/h2-5,9,12,14H,6-8H2,1H3,(H,15,16)
InChIKeyDVNAVTGYZCRGAP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds5

About 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid

2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid (PubChem CID 107132999) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
PubChem CID107132999
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
SMILESCOc1ccc(NC(C(=O)O)C2CCSC2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-11-4-2-10(3-5-11)14-12(13(15)16)9-6-7-18-8-9/h2-5,9,12,14H,6-8H2,1H3,(H,15,16)
InChIKeyDVNAVTGYZCRGAP-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133000
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
CID 107133028
2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
CID 103262074
(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
CID 134950990
2-(4-chloroanilino)-2-cyclopropylacetic acid
CID 61310557
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
2-cyclopropyl-2-[2-(4-methoxyphenoxy)propanoylamino]acetic acid
CID 62696487
2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
CID 103252360
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
ethyl 2-(2-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133035
2-cyclopropyl-2-[4-(dimethylsulfamoyl)anilino]acetic acid
CID 62696169
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid (CID 107132999) is 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid is COc1ccc(NC(C(=O)O)C2CCSC2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid?
The InChIKey is DVNAVTGYZCRGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-11-4-2-10(3-5-11)14-12(13(15)16)9-6-7-18-8-9/h2-5,9,12,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid?
2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 107132999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).