2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid

C15H20N2O3S — CID 80743642

IUPAC2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
SMILESCC1(CNC(=O)N(CC(=O)O)c2ccccc2)CCCS1
InChIInChI=1S/C15H20N2O3S/c1-15(8-5-9-21-15)11-16-14(20)17(10-13(18)19)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyNLDRJZTUOBPTSR-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds5

About 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid

2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid (PubChem CID 80743642) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
PubChem CID80743642
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
SMILESCC1(CNC(=O)N(CC(=O)O)c2ccccc2)CCCS1
InChIInChI=1S/C15H20N2O3S/c1-15(8-5-9-21-15)11-16-14(20)17(10-13(18)19)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyNLDRJZTUOBPTSR-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[(2-methylthiolan-2-yl)methylcarbamoyl]amino]acetic acid
CID 80743539
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
N-[(2-methylthiolan-2-yl)methyl]thiophene-2-carboxamide
CID 80528767
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
1-[[[ethyl(phenyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446343
2-[N-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]acetic acid
CID 62634827
1-ethyl-1-(2-methylprop-2-enyl)-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97320699

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid (CID 80743642) is 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid is CC1(CNC(=O)N(CC(=O)O)c2ccccc2)CCCS1.
What is the InChIKey of 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid?
The InChIKey is NLDRJZTUOBPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(8-5-9-21-15)11-16-14(20)17(10-13(18)19)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid?
2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid is sourced from PubChem (CID 80743642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).