(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid

C21H37N3O3 — CID 46937122

IUPAC(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyPSJOKLGFODYIHJ-IBGZPJMESA-N
MW379.55 g/mol
LogP4.40
Rot. Bonds16

About (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid

(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid (PubChem CID 46937122) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid
PubChem CID46937122
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKeyPSJOKLGFODYIHJ-IBGZPJMESA-N
XLogP4.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid (CID 46937122) is (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid?
The InChIKey is PSJOKLGFODYIHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid?
(2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid has a molecular weight of 379.55 g/mol, XLogP of 4.40, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(12-imidazol-1-yldodecanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 46937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).