(4S)-4-amino-5-oxohenicosanedioic acid

C21H39NO5 — CID 90040978

IUPAC(4S)-4-amino-5-oxohenicosanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H39NO5/c22-18(16-17-21(26)27)19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(24)25/h18H,1-17,22H2,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyBULOGJLXHFFBGA-SFHVURJKSA-N
MW385.55 g/mol
LogP4.68
Rot. Bonds20

About (4S)-4-amino-5-oxohenicosanedioic acid

(4S)-4-amino-5-oxohenicosanedioic acid (PubChem CID 90040978) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (4S)-4-amino-5-oxohenicosanedioic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxohenicosanedioic acid
PubChem CID90040978
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(4S)-4-amino-5-oxohenicosanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H39NO5/c22-18(16-17-21(26)27)19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(24)25/h18H,1-17,22H2,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyBULOGJLXHFFBGA-SFHVURJKSA-N
XLogP4.68
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.68
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

(4S)-4-amino-5-oxooctanoic acid
CID 90935550
6,12-diaminoheptadecanedioic acid
CID 23455605
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(4S)-4-amino-6-chloro-5-oxohexanoic acid
CID 14655222
5-aminododecanedioic acid
CID 3835680
(8S)-8-amino-7-oxononanoic acid chloride
CID 91885982
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
4-amino-5,7-dioxoheptanoic acid
CID 174506159
6-amino-7-aminooxy-7-oxoheptanoic acid
CID 87229165
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxohenicosanedioic acid?
The IUPAC name of (4S)-4-amino-5-oxohenicosanedioic acid (CID 90040978) is (4S)-4-amino-5-oxohenicosanedioic acid.
What is the SMILES notation for (4S)-4-amino-5-oxohenicosanedioic acid?
The canonical SMILES for (4S)-4-amino-5-oxohenicosanedioic acid is N[C@@H](CCC(=O)O)C(=O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-oxohenicosanedioic acid?
The InChIKey is BULOGJLXHFFBGA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO5/c22-18(16-17-21(26)27)19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20(24)25/h18H,1-17,22H2,(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxohenicosanedioic acid?
(4S)-4-amino-5-oxohenicosanedioic acid has a molecular weight of 385.55 g/mol, XLogP of 4.68, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxohenicosanedioic acid is sourced from PubChem (CID 90040978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).