(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid

C22H42N2O8 — CID 166816274

IUPAC(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
SMILESCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCC
InChIInChI=1S/C22H42N2O8/c1-3-5-6-10-23-22(28)19(7-8-21(26)27)24-20(25)9-12-30-14-16-32-18-17-31-15-13-29-11-4-2/h19H,3-18H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyPFZMAWRCJOINGB-IBGZPJMESA-N
MW462.58 g/mol
LogP1.51
Rot. Bonds23

About (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid

(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid (PubChem CID 166816274) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
PubChem CID166816274
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Name(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
SMILESCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCC
InChIInChI=1S/C22H42N2O8/c1-3-5-6-10-23-22(28)19(7-8-21(26)27)24-20(25)9-12-30-14-16-32-18-17-31-15-13-29-11-4-2/h19H,3-18H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyPFZMAWRCJOINGB-IBGZPJMESA-N
XLogP1.51
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-2-[3-(2-propoxyethoxy)propanoylamino]tetracosanamide;methane
CID 161132989
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 87307752
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid (CID 166816274) is (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid is CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCC.
What is the InChIKey of (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid?
The InChIKey is PFZMAWRCJOINGB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H42N2O8/c1-3-5-6-10-23-22(28)19(7-8-21(26)27)24-20(25)9-12-30-14-16-32-18-17-31-15-13-29-11-4-2/h19H,3-18H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid?
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid has a molecular weight of 462.58 g/mol, XLogP of 1.51, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid is sourced from PubChem (CID 166816274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).