(2S,4R)-azepane-2,4-dicarboxylic acid

C8H13NO4 — CID 71574841

IUPAC(2S,4R)-azepane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
InChIInChI=1S/C8H13NO4/c10-7(11)5-2-1-3-9-6(4-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKeyRUDCXNDTVSNUGN-RITPCOANSA-N
MW187.19 g/mol
LogP-0.09
Rot. Bonds2

About (2S,4R)-azepane-2,4-dicarboxylic acid

(2S,4R)-azepane-2,4-dicarboxylic acid (PubChem CID 71574841) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S,4R)-azepane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-azepane-2,4-dicarboxylic acid
PubChem CID71574841
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S,4R)-azepane-2,4-dicarboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
InChIInChI=1S/C8H13NO4/c10-7(11)5-2-1-3-9-6(4-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKeyRUDCXNDTVSNUGN-RITPCOANSA-N
XLogP-0.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 449234
(2S,3S,4R)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 44828490
(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 24867492
Lopac-D-1064
CID 6603810
(2S,3S,4R)-4-butan-2-yl-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 11957518
2-(2-Carboxyethyl)pyrrolidine-2-carboxylic acid
CID 129864879
2-[Carboxy-(carboxymethylamino)methyl]cyclopropane-1-carboxylic acid
CID 12046152
4-Propylazepane-2-carboxylic acid
CID 18446398
5-Methylazepane-2-carboxylic acid
CID 18446405
3-(Carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
CID 67777938
4-Methylazepane-2-carboxylic acid
CID 69223668
2-[2-(2-Carboxyethyl)pentanoylamino]pentanedioic acid
CID 123602450

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-azepane-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-azepane-2,4-dicarboxylic acid (CID 71574841) is (2S,4R)-azepane-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-azepane-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-azepane-2,4-dicarboxylic acid is O=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-azepane-2,4-dicarboxylic acid?
The InChIKey is RUDCXNDTVSNUGN-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO4/c10-7(11)5-2-1-3-9-6(4-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-azepane-2,4-dicarboxylic acid?
(2S,4R)-azepane-2,4-dicarboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-azepane-2,4-dicarboxylic acid is sourced from PubChem (CID 71574841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).