(2S)-2-amino-3-thiophen-2-ylbutanedioic acid

C8H9NO4S — CID 146264588

IUPAC(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)c1cccs1
InChIInChI=1S/C8H9NO4S/c9-6(8(12)13)5(7(10)11)4-2-1-3-14-4/h1-3,5-6H,9H2,(H,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyHXDORCJALDGUKB-GDVGLLTNSA-N
MW215.23 g/mol
LogP0.33
Rot. Bonds4

About (2S)-2-amino-3-thiophen-2-ylbutanedioic acid

(2S)-2-amino-3-thiophen-2-ylbutanedioic acid (PubChem CID 146264588) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is (2S)-2-amino-3-thiophen-2-ylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
PubChem CID146264588
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)c1cccs1
InChIInChI=1S/C8H9NO4S/c9-6(8(12)13)5(7(10)11)4-2-1-3-14-4/h1-3,5-6H,9H2,(H,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyHXDORCJALDGUKB-GDVGLLTNSA-N
XLogP0.33
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-3-hydroxy-3-thiophen-2-ylpropanoic acid
CID 6994519
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
CID 139509804
2-amino-3-thiophen-2-ylpentanedioic acid
CID 174368637
2-nitroso-2-thiophen-2-ylacetic acid
CID 54218516
2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid
CID 138683337
(2S)-2,6-diamino-3-thiophen-2-ylhexanoic acid
CID 139509790
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
4-amino-4-thiophen-2-ylbutanoic acid
CID 21318673
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-thiophen-2-ylbutanedioic acid?
The IUPAC name of (2S)-2-amino-3-thiophen-2-ylbutanedioic acid (CID 146264588) is (2S)-2-amino-3-thiophen-2-ylbutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-thiophen-2-ylbutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-thiophen-2-ylbutanedioic acid is N[C@H](C(=O)O)C(C(=O)O)c1cccs1.
What is the InChIKey of (2S)-2-amino-3-thiophen-2-ylbutanedioic acid?
The InChIKey is HXDORCJALDGUKB-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H9NO4S/c9-6(8(12)13)5(7(10)11)4-2-1-3-14-4/h1-3,5-6H,9H2,(H,10,11)(H,12,13)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-3-thiophen-2-ylbutanedioic acid?
(2S)-2-amino-3-thiophen-2-ylbutanedioic acid has a molecular weight of 215.23 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-thiophen-2-ylbutanedioic acid is sourced from PubChem (CID 146264588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).