(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid

C14H23N3O4 — CID 59101024

IUPAC(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
SMILESCCCCCC[C@H](N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-2-3-4-5-6-11(13(18)19)17-12(14(20)21)7-10-8-15-9-16-10/h8-9,11-12,17H,2-7H2,1H3,(H,15,16)(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyYQURQWFDIOJZQW-NWDGAFQWSA-N
MW297.36 g/mol
LogP1.42
Rot. Bonds11

About (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid

(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid (PubChem CID 59101024) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
PubChem CID59101024
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
SMILESCCCCCC[C@H](N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O4/c1-2-3-4-5-6-11(13(18)19)17-12(14(20)21)7-10-8-15-9-16-10/h8-9,11-12,17H,2-7H2,1H3,(H,15,16)(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyYQURQWFDIOJZQW-NWDGAFQWSA-N
XLogP1.42
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-(oct-1-en-3-ylamino)propanoic acid;phosphane
CID 174568051
(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)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 90347165
(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)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid (CID 59101024) is (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid is CCCCCC[C@H](N[C@H](Cc1cnc[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid?
The InChIKey is YQURQWFDIOJZQW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-2-3-4-5-6-11(13(18)19)17-12(14(20)21)7-10-8-15-9-16-10/h8-9,11-12,17H,2-7H2,1H3,(H,15,16)(H,18,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid?
(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid is sourced from PubChem (CID 59101024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).