(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid

C13H17NO6S — CID 103862426

IUPAC(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
SMILESCCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyJZCGRKBHFJSFHA-LBPRGKRZSA-N
MW315.35 g/mol
LogP0.68
Rot. Bonds8

About (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid

(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid (PubChem CID 103862426) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
PubChem CID103862426
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
SMILESCCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyJZCGRKBHFJSFHA-LBPRGKRZSA-N
XLogP0.68
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
(2S)-2-(2-methoxypropylsulfonylamino)-2-phenylacetic acid
CID 122067686
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
CID 122069455
(2R)-2-phenyl-2-(3-phenylmethoxypropylsulfonylamino)acetic acid
CID 114286000
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid (CID 103862426) is (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid is CCOC(=O)CCS(=O)(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid?
The InChIKey is JZCGRKBHFJSFHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-20-11(15)8-9-21(18,19)14-12(13(16)17)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid?
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid has a molecular weight of 315.35 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 103862426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).