(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

C22H43N3O8 — CID 87756856

IUPAC(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H43N3O8/c1-2-3-7-20(26)24-10-12-31-14-16-33-18-17-32-15-13-30-11-8-21(27)25-19(22(28)29)6-4-5-9-23/h19H,2-18,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyQFHBQCWDHQQWOX-IBGZPJMESA-N
MW477.60 g/mol
LogP0.45
Rot. Bonds24

About (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 87756856) has the molecular formula C22H43N3O8 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
PubChem CID87756856
Molecular FormulaC22H43N3O8
Molecular Weight477.60 g/mol
Exact Mass477.31
IUPAC Name(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H43N3O8/c1-2-3-7-20(26)24-10-12-31-14-16-33-18-17-32-15-13-30-11-8-21(27)25-19(22(28)29)6-4-5-9-23/h19H,2-18,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyQFHBQCWDHQQWOX-IBGZPJMESA-N
XLogP0.45
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
4-amino-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 145188206
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 87756856) is (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is CCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is QFHBQCWDHQQWOX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H43N3O8/c1-2-3-7-20(26)24-10-12-31-14-16-33-18-17-32-15-13-30-11-8-21(27)25-19(22(28)29)6-4-5-9-23/h19H,2-18,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 477.60 g/mol, XLogP of 0.45, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 87756856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).