(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

C26H48N2O6 — CID 118668683

IUPAC(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)OC)C(C)CC
InChIInChI=1S/C26H48N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-22(29)28-24(20(3)6-2)25(32)27-21(26(33)34-4)18-19-23(30)31/h20-21,24H,5-19H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-,24+/m1/s1
InChIKeyGBNABFWEEIFIRU-JAMSKMQTSA-N
MW484.68 g/mol
LogP4.74
Rot. Bonds21

About (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 118668683) has the molecular formula C26H48N2O6 and a molecular weight of 484.68 g/mol. Its IUPAC name is (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID118668683
Molecular FormulaC26H48N2O6
Molecular Weight484.68 g/mol
Exact Mass484.35
IUPAC Name(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)OC)C(C)CC
InChIInChI=1S/C26H48N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-22(29)28-24(20(3)6-2)25(32)27-21(26(33)34-4)18-19-23(30)31/h20-21,24H,5-19H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-,24+/m1/s1
InChIKeyGBNABFWEEIFIRU-JAMSKMQTSA-N
XLogP4.74
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 144998851
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 118668683) is (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)OC)C(C)CC.
What is the InChIKey of (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GBNABFWEEIFIRU-JAMSKMQTSA-N. The full InChI is InChI=1S/C26H48N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-22(29)28-24(20(3)6-2)25(32)27-21(26(33)34-4)18-19-23(30)31/h20-21,24H,5-19H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)/t20?,21-,24+/m1/s1.
What are the key properties of (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 484.68 g/mol, XLogP of 4.74, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118668683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).