(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5329294
CID 5329294
CID 46937122
CID 46937122
CID 454103
CID 454103
CID 454104
CID 454104
CID 141756080
CID 141756080
CID 54224671
CID 54224671
CID 126838998
CID 126838998
CID 164640736
CID 164640736
CID 12870347
CID 12870347
CID 24916746
CID 24916746
CID 126838997
CID 126838997
CID 129559509
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).