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

C9H11NO4S — CID 139509804

IUPAC(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)c1cccs1
InChIInChI=1S/C9H11NO4S/c10-8(9(13)14)5(4-7(11)12)6-2-1-3-15-6/h1-3,5,8H,4,10H2,(H,11,12)(H,13,14)/t5?,8-/m0/s1
InChIKeyVISWANGKMMZVAJ-DWHDZERNSA-N
MW229.26 g/mol
LogP0.72
Rot. Bonds5

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

(2S)-2-amino-3-thiophen-2-ylpentanedioic acid (PubChem CID 139509804) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2S)-2-amino-3-thiophen-2-ylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
PubChem CID139509804
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)c1cccs1
InChIInChI=1S/C9H11NO4S/c10-8(9(13)14)5(4-7(11)12)6-2-1-3-15-6/h1-3,5,8H,4,10H2,(H,11,12)(H,13,14)/t5?,8-/m0/s1
InChIKeyVISWANGKMMZVAJ-DWHDZERNSA-N
XLogP0.72
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-thiophen-2-ylpentanedioic acid
CID 174368637
(2S)-2,6-diamino-3-thiophen-2-ylhexanoic acid
CID 139509790
(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
CID 146264588
(2S,3S)-2-amino-3-hydroxy-3-thiophen-2-ylpropanoic acid
CID 6994519
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
4-amino-3-hydroxy-4-thiophen-2-ylbutanoic acid
CID 156789999
4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
CID 70594713
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
2-nitroso-2-thiophen-2-ylacetic acid
CID 54218516
4-amino-4-thiophen-2-ylbutanoic acid
CID 21318673
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-thiophen-2-ylpentanedioic acid?
The IUPAC name of (2S)-2-amino-3-thiophen-2-ylpentanedioic acid (CID 139509804) is (2S)-2-amino-3-thiophen-2-ylpentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-thiophen-2-ylpentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-thiophen-2-ylpentanedioic acid is N[C@H](C(=O)O)C(CC(=O)O)c1cccs1.
What is the InChIKey of (2S)-2-amino-3-thiophen-2-ylpentanedioic acid?
The InChIKey is VISWANGKMMZVAJ-DWHDZERNSA-N. The full InChI is InChI=1S/C9H11NO4S/c10-8(9(13)14)5(4-7(11)12)6-2-1-3-15-6/h1-3,5,8H,4,10H2,(H,11,12)(H,13,14)/t5?,8-/m0/s1.
What are the key properties of (2S)-2-amino-3-thiophen-2-ylpentanedioic acid?
(2S)-2-amino-3-thiophen-2-ylpentanedioic acid has a molecular weight of 229.26 g/mol, XLogP of 0.72, 5 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-ylpentanedioic acid is sourced from PubChem (CID 139509804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).