18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

C23H42N2O5 — CID 88901172

IUPAC18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
SMILESNC(=O)CC[C@@H](C=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H42N2O5/c24-21(27)18-17-20(19-26)25-22(28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(29)30/h19-20H,1-18H2,(H2,24,27)(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyXFBBDMZFKVCPFO-FQEVSTJZSA-N
MW426.60 g/mol
LogP4.26
Rot. Bonds22

About 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 88901172) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
PubChem CID88901172
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Name18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
SMILESNC(=O)CC[C@@H](C=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H42N2O5/c24-21(27)18-17-20(19-26)25-22(28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(29)30/h19-20H,1-18H2,(H2,24,27)(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyXFBBDMZFKVCPFO-FQEVSTJZSA-N
XLogP4.26
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
[(2S)-5-amino-1,5-dioxopentan-2-yl]carbamic acid
CID 162498855
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
24-amino-24-oxotetracosanoic acid
CID 139682769
34-amino-34-oxotetratriacontanoic acid
CID 139682719
14-[(4-carboxy-1-oxobutan-2-yl)amino]tetradecanoic acid
CID 145026904
N-(1-oxohexan-2-yl)decanamide
CID 57129531
N-(4-amino-1-oxobutan-2-yl)octanamide;methanamine
CID 145435395
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
CID 123178673
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 173301727

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 88901172) is 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is NC(=O)CC[C@@H](C=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
The InChIKey is XFBBDMZFKVCPFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H42N2O5/c24-21(27)18-17-20(19-26)25-22(28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(29)30/h19-20H,1-18H2,(H2,24,27)(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?
18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 426.60 g/mol, XLogP of 4.26, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88901172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).