20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid

C27H51NO6 — CID 166668472

IUPAC20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)(O)O
InChIInChI=1S/C27H51NO6/c1-23(29)21-22-24(27(2,33)34)28-25(30)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(31)32/h24,33-34H,3-22H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyLQDVKLMRHNFTRO-DEOSSOPVSA-N
MW485.71 g/mol
LogP5.65
Rot. Bonds24

About 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid

20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid (PubChem CID 166668472) has the molecular formula C27H51NO6 and a molecular weight of 485.71 g/mol. Its IUPAC name is 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid
PubChem CID166668472
Molecular FormulaC27H51NO6
Molecular Weight485.71 g/mol
Exact Mass485.37
IUPAC Name20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)(O)O
InChIInChI=1S/C27H51NO6/c1-23(29)21-22-24(27(2,33)34)28-25(30)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(31)32/h24,33-34H,3-22H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyLQDVKLMRHNFTRO-DEOSSOPVSA-N
XLogP5.65
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

14-oxo-14-[[(2R)-5-oxohexan-2-yl]amino]tetradecanoic acid
CID 129234537
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
CID 123283785
N-(2-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 87088598
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
5-(3,3-dimethylbutan-2-ylamino)-5-oxopentanoic acid
CID 104827520
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(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
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
octanedioic acid;propanedioic acid
CID 159733947

Frequently Asked Questions

What is the IUPAC name of 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid (CID 166668472) is 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid is CC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)(O)O.
What is the InChIKey of 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid?
The InChIKey is LQDVKLMRHNFTRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H51NO6/c1-23(29)21-22-24(27(2,33)34)28-25(30)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(31)32/h24,33-34H,3-22H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1.
What are the key properties of 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid?
20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid has a molecular weight of 485.71 g/mol, XLogP of 5.65, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(3S)-2,2-dihydroxy-6-oxoheptan-3-yl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 166668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).