(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid

C18H32N2O10 — CID 160531177

IUPAC(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
SMILESN[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O
InChIInChI=1S/C18H32N2O10/c19-15(18(25)26)4-3-14(21)2-1-6-27-8-10-29-12-16(22)20-5-7-28-9-11-30-13-17(23)24/h15H,1-13,19H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyQVOCHNLGUYDLNA-HNNXBMFYSA-N
MW436.46 g/mol
LogP-1.21
Rot. Bonds21

About (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid

(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid (PubChem CID 160531177) has the molecular formula C18H32N2O10 and a molecular weight of 436.46 g/mol. Its IUPAC name is (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
PubChem CID160531177
Molecular FormulaC18H32N2O10
Molecular Weight436.46 g/mol
Exact Mass436.21
IUPAC Name(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
SMILESN[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O
InChIInChI=1S/C18H32N2O10/c19-15(18(25)26)4-3-14(21)2-1-6-27-8-10-29-12-16(22)20-5-7-28-9-11-30-13-17(23)24/h15H,1-13,19H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyQVOCHNLGUYDLNA-HNNXBMFYSA-N
XLogP-1.21
TPSA183.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-ethyl-5-oxopentanoic acid
CID 162244742
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 158031522
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 137436451
(2S)-6-[[2-[2-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid;(2R)-4-oxo-2-propylhenicosanedioic acid
CID 157312917
16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
CID 153084493
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900
(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid
CID 148552673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?
The IUPAC name of (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid (CID 160531177) is (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid.
What is the SMILES notation for (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?
The canonical SMILES for (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid is N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?
The InChIKey is QVOCHNLGUYDLNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N2O10/c19-15(18(25)26)4-3-14(21)2-1-6-27-8-10-29-12-16(22)20-5-7-28-9-11-30-13-17(23)24/h15H,1-13,19H2,(H,20,22)(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?
(2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid has a molecular weight of 436.46 g/mol, XLogP of -1.21, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-8-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid is sourced from PubChem (CID 160531177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).