2-amino-3-phenylsulfanylbutanedioate

C10H9NO4S-2 — CID 135081130

IUPAC2-amino-3-phenylsulfanylbutanedioate
SMILESNC(C(=O)[O-])C(Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H11NO4S/c11-7(9(12)13)8(10(14)15)16-6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/p-2
InChIKeyWWFBABNVWCSHGO-UHFFFAOYSA-L
MW239.25 g/mol
LogP-2.03
Rot. Bonds5

About 2-amino-3-phenylsulfanylbutanedioate

2-amino-3-phenylsulfanylbutanedioate (PubChem CID 135081130) has the molecular formula C10H9NO4S-2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-amino-3-phenylsulfanylbutanedioate.

Molecular Properties

Compound Name2-amino-3-phenylsulfanylbutanedioate
PubChem CID135081130
Molecular FormulaC10H9NO4S-2
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-amino-3-phenylsulfanylbutanedioate
SMILESNC(C(=O)[O-])C(Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H11NO4S/c11-7(9(12)13)8(10(14)15)16-6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/p-2
InChIKeyWWFBABNVWCSHGO-UHFFFAOYSA-L
XLogP-2.03
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
3-cyclopentyl-2-phenylsulfanylbutanoate
CID 57373596
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
phenylsulfanylbenzene;urea
CID 161199097
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
2-(3-methylphenyl)-2-phenylsulfanylacetate
CID 57374541
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
CID 7059687
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
3-amino-2-hydroxy-3-phenylpropanoate
CID 22033560
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylsulfanylbutanedioate?
The IUPAC name of 2-amino-3-phenylsulfanylbutanedioate (CID 135081130) is 2-amino-3-phenylsulfanylbutanedioate.
What is the SMILES notation for 2-amino-3-phenylsulfanylbutanedioate?
The canonical SMILES for 2-amino-3-phenylsulfanylbutanedioate is NC(C(=O)[O-])C(Sc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-amino-3-phenylsulfanylbutanedioate?
The InChIKey is WWFBABNVWCSHGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11NO4S/c11-7(9(12)13)8(10(14)15)16-6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-amino-3-phenylsulfanylbutanedioate?
2-amino-3-phenylsulfanylbutanedioate has a molecular weight of 239.25 g/mol, XLogP of -2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylsulfanylbutanedioate is sourced from PubChem (CID 135081130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).