(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid

C21H37N3O3 — CID 90994611

IUPAC(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCCc1ncc[nH]1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-17(2)16-18(21(26)27)24-20(25)13-11-9-7-5-3-4-6-8-10-12-19-22-14-15-23-19/h14-15,17-18H,3-13,16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyVHODGGOKXPSCKV-SFHVURJKSA-N
MW379.55 g/mol
LogP4.47
Rot. Bonds16

About (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid

(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid (PubChem CID 90994611) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid
PubChem CID90994611
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCCc1ncc[nH]1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-17(2)16-18(21(26)27)24-20(25)13-11-9-7-5-3-4-6-8-10-12-19-22-14-15-23-19/h14-15,17-18H,3-13,16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyVHODGGOKXPSCKV-SFHVURJKSA-N
XLogP4.47
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.47
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

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 5329294
N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
12-Imidazolyldodecanoic acid
CID 454103
9-(1H-imidazol-2-yl)nonanoic acid
CID 454104
(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazole-2-carbonylamino)ethyl]carbamoylamino]-4-methylpentanoic acid
CID 141756080
8-(1H-imidazol-2-yl)octanoic acid
CID 54224671
2-[[4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 126838998
2-cyclohexyl-N-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 164640736
7-(1H-Imidazol-2-yl)-heptanoic acid; hydrochloride
CID 12870347
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
CID 24916746
(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid
CID 126838997
(2R)-2-[[(3R)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 129559509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid (CID 90994611) is (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCCCCCCCCCCc1ncc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid?
The InChIKey is VHODGGOKXPSCKV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-17(2)16-18(21(26)27)24-20(25)13-11-9-7-5-3-4-6-8-10-12-19-22-14-15-23-19/h14-15,17-18H,3-13,16H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid?
(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid has a molecular weight of 379.55 g/mol, XLogP of 4.47, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 90994611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).