(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid

C19H32N2O9 — CID 159320628

IUPAC(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
SMILESCNCCOCCOCC(=O)CC(CCC(=O)N[C@@H](CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H32N2O9/c1-13(22)3-5-16(19(27)28)21-17(24)6-4-14(18(25)26)11-15(23)12-30-10-9-29-8-7-20-2/h14,16,20H,3-12H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyLZYQNHGCTHWQPU-WMCAAGNKSA-N
MW432.47 g/mol
LogP-0.38
Rot. Bonds19

About (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid

(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid (PubChem CID 159320628) has the molecular formula C19H32N2O9 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
PubChem CID159320628
Molecular FormulaC19H32N2O9
Molecular Weight432.47 g/mol
Exact Mass432.21
IUPAC Name(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
SMILESCNCCOCCOCC(=O)CC(CCC(=O)N[C@@H](CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H32N2O9/c1-13(22)3-5-16(19(27)28)21-17(24)6-4-14(18(25)26)11-15(23)12-30-10-9-29-8-7-20-2/h14,16,20H,3-12H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14?,16-/m0/s1
InChIKeyLZYQNHGCTHWQPU-WMCAAGNKSA-N
XLogP-0.38
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 5-0.38
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

(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 157415749
(2R)-2-[3-[2-[2-[[(4R)-4-carboxy-7-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]-6-oxoheptanoyl]amino]ethoxy]ethoxy]-2-oxopropyl]-5-oxohexanoic acid
CID 160569275
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
[(1R)-5-[[(4S)-4-carboxy-4-[[(4R)-4-carboxy-7-[2-[2-(methylamino)ethoxy]ethoxy]-6-oxoheptanoyl]amino]butanoyl]amino]-1-(methylamino)pentyl]-(2-carboxypyrrolidin-1-yl)-oxoazanium
CID 159636104
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159733719
2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid
CID 159399275
(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
CID 137429269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid (CID 159320628) is (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The canonical SMILES for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid is CNCCOCCOCC(=O)CC(CCC(=O)N[C@@H](CCC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The InChIKey is LZYQNHGCTHWQPU-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H32N2O9/c1-13(22)3-5-16(19(27)28)21-17(24)6-4-14(18(25)26)11-15(23)12-30-10-9-29-8-7-20-2/h14,16,20H,3-12H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14?,16-/m0/s1.
What are the key properties of (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid has a molecular weight of 432.47 g/mol, XLogP of -0.38, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid is sourced from PubChem (CID 159320628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).