(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid

C22H36N4O6 — CID 54437330

IUPAC(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C22H36N4O6/c1-16(2)20(22(31)32)25-21(30)17(14-19(28)29)24-18(27)10-8-6-4-3-5-7-9-12-26-13-11-23-15-26/h11,13,15-17,20H,3-10,12,14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t17-,20-/m0/s1
InChIKeyWLQPZLCPRURPPL-PXNSSMCTSA-N
MW452.55 g/mol
LogP2.19
Rot. Bonds17

About (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 54437330) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid
PubChem CID54437330
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C22H36N4O6/c1-16(2)20(22(31)32)25-21(30)17(14-19(28)29)24-18(27)10-8-6-4-3-5-7-9-12-26-13-11-23-15-26/h11,13,15-17,20H,3-10,12,14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t17-,20-/m0/s1
InChIKeyWLQPZLCPRURPPL-PXNSSMCTSA-N
XLogP2.19
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-11-imidazol-1-yl-undecanamide
CID 462478
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-9-imidazol-1-yl-nonanamide
CID 473537
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-10-imidazol-1-yl-decanamide
CID 473538
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-12-imidazol-1-yl-dodecanamide
CID 473539
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
CID 24916746
(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid
CID 90994611
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15234530
(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 46241202
(2S)-2-[[(2S)-3-carboxy-2-(8-imidazol-1-yloctanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 53793076
(2S)-2-[[(2S)-3-carboxy-2-(9-imidazol-1-ylnonanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 53918576
2-(1-Amino-1-oxopropan-2-yl)-5-(butylamino)-3-imidazol-1-yl-4-methyl-5-oxopentanoic acid
CID 53996014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid (CID 54437330) is (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCn1ccnc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is WLQPZLCPRURPPL-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-16(2)20(22(31)32)25-21(30)17(14-19(28)29)24-18(27)10-8-6-4-3-5-7-9-12-26-13-11-23-15-26/h11,13,15-17,20H,3-10,12,14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 452.55 g/mol, XLogP of 2.19, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-(10-imidazol-1-yldecanoylamino)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54437330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).