(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C24H44N4O3 — CID 90347165

IUPAC(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H44N4O3/c1-3-5-7-9-11-13-15-28(16-14-12-10-8-6-4-2)23(29)19-26-22(24(30)31)17-21-18-25-20-27-21/h18,20,22,26H,3-17,19H2,1-2H3,(H,25,27)(H,30,31)/t22-/m0/s1
InChIKeyUEDVJMMPAVTAMA-QFIPXVFZSA-N
MW436.64 g/mol
LogP4.54
Rot. Bonds20

About (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 90347165) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID90347165
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Name(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H44N4O3/c1-3-5-7-9-11-13-15-28(16-14-12-10-8-6-4-2)23(29)19-26-22(24(30)31)17-21-18-25-20-27-21/h18,20,22,26H,3-17,19H2,1-2H3,(H,25,27)(H,30,31)/t22-/m0/s1
InChIKeyUEDVJMMPAVTAMA-QFIPXVFZSA-N
XLogP4.54
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
CID 59101024
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616
(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877
3-(1H-imidazol-5-yl)-2-(oct-1-en-3-ylamino)propanoic acid;phosphane
CID 174568051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 90347165) is (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCN(CCCCCCCC)C(=O)CN[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UEDVJMMPAVTAMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-3-5-7-9-11-13-15-28(16-14-12-10-8-6-4-2)23(29)19-26-22(24(30)31)17-21-18-25-20-27-21/h18,20,22,26H,3-17,19H2,1-2H3,(H,25,27)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 436.64 g/mol, XLogP of 4.54, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 90347165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).