(2S)-2,5-diamino-6-oxohenicosanoic acid

C21H42N2O3 — CID 22792812

IUPAC(2S)-2,5-diamino-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18(22)16-17-19(23)21(25)26/h18-19H,2-17,22-23H2,1H3,(H,25,26)/t18?,19-/m0/s1
InChIKeyHKQFIIPUKVQYCE-GGYWPGCISA-N
MW370.58 g/mol
LogP4.56
Rot. Bonds19

About (2S)-2,5-diamino-6-oxohenicosanoic acid

(2S)-2,5-diamino-6-oxohenicosanoic acid (PubChem CID 22792812) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2S)-2,5-diamino-6-oxohenicosanoic acid.

Molecular Properties

Compound Name(2S)-2,5-diamino-6-oxohenicosanoic acid
PubChem CID22792812
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name(2S)-2,5-diamino-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18(22)16-17-19(23)21(25)26/h18-19H,2-17,22-23H2,1H3,(H,25,26)/t18?,19-/m0/s1
InChIKeyHKQFIIPUKVQYCE-GGYWPGCISA-N
XLogP4.56
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-5-oxodecanoic acid
CID 138595877
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
2-aminohexadecanoic acid;azane
CID 175267671
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
2-amino-1-hydroxyoctadecan-3-one
CID 631
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S)-1,2-diaminotetradecan-3-one
CID 94859791

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-6-oxohenicosanoic acid?
The IUPAC name of (2S)-2,5-diamino-6-oxohenicosanoic acid (CID 22792812) is (2S)-2,5-diamino-6-oxohenicosanoic acid.
What is the SMILES notation for (2S)-2,5-diamino-6-oxohenicosanoic acid?
The canonical SMILES for (2S)-2,5-diamino-6-oxohenicosanoic acid is CCCCCCCCCCCCCCCC(=O)C(N)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,5-diamino-6-oxohenicosanoic acid?
The InChIKey is HKQFIIPUKVQYCE-GGYWPGCISA-N. The full InChI is InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18(22)16-17-19(23)21(25)26/h18-19H,2-17,22-23H2,1H3,(H,25,26)/t18?,19-/m0/s1.
What are the key properties of (2S)-2,5-diamino-6-oxohenicosanoic acid?
(2S)-2,5-diamino-6-oxohenicosanoic acid has a molecular weight of 370.58 g/mol, XLogP of 4.56, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-6-oxohenicosanoic acid is sourced from PubChem (CID 22792812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).