(2S,7S)-2,7-diaminooctanedioic acid

C8H16N2O4 — CID 7033159

IUPAC(2S,7S)-2,7-diaminooctanedioic acid
SMILESN[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyYQZHANAPVDIEHA-WDSKDSINSA-N
MW204.23 g/mol
LogP-0.63
Rot. Bonds7

About (2S,7S)-2,7-diaminooctanedioic acid

(2S,7S)-2,7-diaminooctanedioic acid (PubChem CID 7033159) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S,7S)-2,7-diaminooctanedioic acid.

Molecular Properties

Compound Name(2S,7S)-2,7-diaminooctanedioic acid
PubChem CID7033159
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S,7S)-2,7-diaminooctanedioic acid
SMILESN[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyYQZHANAPVDIEHA-WDSKDSINSA-N
XLogP-0.63
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,7S)-2,7-diaminooctanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,6-diaminoheptanedioic acid
CID 865
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,10,10-triaminodecanoic acid
CID 141091504
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-diaminooctanedioic acid?
The IUPAC name of (2S,7S)-2,7-diaminooctanedioic acid (CID 7033159) is (2S,7S)-2,7-diaminooctanedioic acid.
What is the SMILES notation for (2S,7S)-2,7-diaminooctanedioic acid?
The canonical SMILES for (2S,7S)-2,7-diaminooctanedioic acid is N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7S)-2,7-diaminooctanedioic acid?
The InChIKey is YQZHANAPVDIEHA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S,7S)-2,7-diaminooctanedioic acid?
(2S,7S)-2,7-diaminooctanedioic acid has a molecular weight of 204.23 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-diaminooctanedioic acid is sourced from PubChem (CID 7033159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).