(2S)-2-amino-5,6-dioxohenicosanoic acid

C21H39NO4 — CID 175716669

IUPAC(2S)-2-amino-5,6-dioxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)17-16-18(22)21(25)26/h18H,2-17,22H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyLJLCECVKYOOUOQ-SFHVURJKSA-N
MW369.55 g/mol
LogP4.80
Rot. Bonds19

About (2S)-2-amino-5,6-dioxohenicosanoic acid

(2S)-2-amino-5,6-dioxohenicosanoic acid (PubChem CID 175716669) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2S)-2-amino-5,6-dioxohenicosanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5,6-dioxohenicosanoic acid
PubChem CID175716669
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(2S)-2-amino-5,6-dioxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)17-16-18(22)21(25)26/h18H,2-17,22H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyLJLCECVKYOOUOQ-SFHVURJKSA-N
XLogP4.80
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-aminopentanedioic acid;dodecanoic acid
CID 175003829
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
(2S)-2-amino-5-(decanoylamino)-5-oxopentanoic acid
CID 126740893
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
2-aminohexadecanoic acid;azane
CID 175267671
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
CID 174972982
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5,6-dioxohenicosanoic acid?
The IUPAC name of (2S)-2-amino-5,6-dioxohenicosanoic acid (CID 175716669) is (2S)-2-amino-5,6-dioxohenicosanoic acid.
What is the SMILES notation for (2S)-2-amino-5,6-dioxohenicosanoic acid?
The canonical SMILES for (2S)-2-amino-5,6-dioxohenicosanoic acid is CCCCCCCCCCCCCCCC(=O)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5,6-dioxohenicosanoic acid?
The InChIKey is LJLCECVKYOOUOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)20(24)17-16-18(22)21(25)26/h18H,2-17,22H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-5,6-dioxohenicosanoic acid?
(2S)-2-amino-5,6-dioxohenicosanoic acid has a molecular weight of 369.55 g/mol, XLogP of 4.80, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5,6-dioxohenicosanoic acid is sourced from PubChem (CID 175716669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).