2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid

C11H14N2O3S — CID 139212831

IUPAC2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid
SMILESNCC(=O)Sc1ccccc1CNCC(=O)O
InChIInChI=1S/C11H14N2O3S/c12-5-11(16)17-9-4-2-1-3-8(9)6-13-7-10(14)15/h1-4,13H,5-7,12H2,(H,14,15)
InChIKeyAHTOLWUGGKGYPI-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.44
Rot. Bonds6

About 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid

2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid (PubChem CID 139212831) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid
PubChem CID139212831
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid
SMILESNCC(=O)Sc1ccccc1CNCC(=O)O
InChIInChI=1S/C11H14N2O3S/c12-5-11(16)17-9-4-2-1-3-8(9)6-13-7-10(14)15/h1-4,13H,5-7,12H2,(H,14,15)
InChIKeyAHTOLWUGGKGYPI-UHFFFAOYSA-N
XLogP0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]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-(Benzylamino)acetic acid
CID 86965
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
N-Benzylglycine Hydrochloride
CID 2756624
2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
Cmldbu00003527
CID 6917445
Benzyl(carboxymethyl)azanium chloride
CID 11333142
Dibenzo[f,m][1,8,4,11]dithiadiazacyclotetradecine-8,17(9H,18H)-diacetic acid, 6,7,15,16-tetrahydro-
CID 374575
Methyl 2-[[2-(2-formamidoacetyl)sulfanylphenyl]methylamino]acetate
CID 101792257
N-2-mercaptobenzyl glycine methyl ester
CID 139253278
Methyl 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetate
CID 28431611
2-[[4-(Trifluoromethylsulfanyl)phenyl]methylamino]acetic acid
CID 43135194
2-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]acetic acid
CID 43774230

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid (CID 139212831) is 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid is NCC(=O)Sc1ccccc1CNCC(=O)O.
What is the InChIKey of 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid?
The InChIKey is AHTOLWUGGKGYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-5-11(16)17-9-4-2-1-3-8(9)6-13-7-10(14)15/h1-4,13H,5-7,12H2,(H,14,15).
What are the key properties of 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid?
2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoacetyl)sulfanylphenyl]methylamino]acetic acid is sourced from PubChem (CID 139212831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).