2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid

C25H43F3N2O9 — CID 51350166

IUPAC2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H42N2O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29;3-2(4,5)1(6)7/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31);(H,6,7)
InChIKeyAKYXMRPRKVEZDL-UHFFFAOYSA-N
MW572.62 g/mol
LogP4.02
Rot. Bonds21

About 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid

2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 51350166) has the molecular formula C25H43F3N2O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID51350166
Molecular FormulaC25H43F3N2O9
Molecular Weight572.62 g/mol
Exact Mass572.29
IUPAC Name2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H42N2O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29;3-2(4,5)1(6)7/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31);(H,6,7)
InChIKeyAKYXMRPRKVEZDL-UHFFFAOYSA-N
XLogP4.02
TPSA193.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435
nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
CID 91706354

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid (CID 51350166) is 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKYXMRPRKVEZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O7.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29;3-2(4,5)1(6)7/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31);(H,6,7).
What are the key properties of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid?
2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.62 g/mol, XLogP of 4.02, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51350166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).