2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid

C13H17NO6S — CID 80690137

IUPAC2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCC(CS(=O)(=O)N(CC(=O)O)CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-10(11-5-3-2-4-6-11)9-21(19,20)14(7-12(15)16)8-13(17)18/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYXVUTQDPNAEFJG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds8

About 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid

2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid (PubChem CID 80690137) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
PubChem CID80690137
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCC(CS(=O)(=O)N(CC(=O)O)CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-10(11-5-3-2-4-6-11)9-21(19,20)14(7-12(15)16)8-13(17)18/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYXVUTQDPNAEFJG-UHFFFAOYSA-N
XLogP0.59
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80691416
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686932
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide
CID 80687556
2-phenylpropane-1-sulfonic acid
CID 18989058
N-ethyl-2-phenyl-N-(pyridin-2-ylmethyl)propane-1-sulfonamide
CID 71914419
3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 80690726
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide
CID 80687836
2-[carboxymethyl(ethylsulfonyl)amino]acetic acid
CID 23524492
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 80686410

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid (CID 80690137) is 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid is CC(CS(=O)(=O)N(CC(=O)O)CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The InChIKey is YXVUTQDPNAEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-10(11-5-3-2-4-6-11)9-21(19,20)14(7-12(15)16)8-13(17)18/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid?
2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid is sourced from PubChem (CID 80690137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).