20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid

C27H52N2O6 — CID 163964321

IUPAC20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid
SMILESCCNC(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C27H52N2O6/c1-2-28-24(30)22-21-23(27(34)35)29-25(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(32)33/h23-24,28,30H,2-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t23-,24?/m0/s1
InChIKeySKHQVKPMEAVWAL-UXMRNZNESA-N
MW500.72 g/mol
LogP5.37
Rot. Bonds26

About 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid (PubChem CID 163964321) has the molecular formula C27H52N2O6 and a molecular weight of 500.72 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid
PubChem CID163964321
Molecular FormulaC27H52N2O6
Molecular Weight500.72 g/mol
Exact Mass500.38
IUPAC Name20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid
SMILESCCNC(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C27H52N2O6/c1-2-28-24(30)22-21-23(27(34)35)29-25(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(32)33/h23-24,28,30H,2-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t23-,24?/m0/s1
InChIKeySKHQVKPMEAVWAL-UXMRNZNESA-N
XLogP5.37
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.37
H-Bond Donors ≤ 55
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

20-[[1-carboxy-4-hydroxy-4-[(1-oxo-1-sulfanylpropan-2-yl)amino]butyl]amino]-20-oxoicosanoic acid
CID 145026882
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid (CID 163964321) is 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid is CCNC(O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid?
The InChIKey is SKHQVKPMEAVWAL-UXMRNZNESA-N. The full InChI is InChI=1S/C27H52N2O6/c1-2-28-24(30)22-21-23(27(34)35)29-25(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(32)33/h23-24,28,30H,2-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/t23-,24?/m0/s1.
What are the key properties of 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid?
20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid has a molecular weight of 500.72 g/mol, XLogP of 5.37, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(1S)-1-carboxy-4-(ethylamino)-4-hydroxybutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 163964321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).