(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid

C21H37N3O3 — CID 130237897

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h16-17,19H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyYTXYYCVUKCQFFO-IBGZPJMESA-N
MW379.55 g/mol
LogP4.61
Rot. Bonds17

About (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid (PubChem CID 130237897) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
PubChem CID130237897
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h16-17,19H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyYTXYYCVUKCQFFO-IBGZPJMESA-N
XLogP4.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid (CID 130237897) is (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid is CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid?
The InChIKey is YTXYYCVUKCQFFO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(25)24-19(21(26)27)15-18-16-22-17-23-18/h16-17,19H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid has a molecular weight of 379.55 g/mol, XLogP of 4.61, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid is sourced from PubChem (CID 130237897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).