dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate

C20H36N2O6 — CID 22215985

IUPACdibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)OCCCC
InChIInChI=1S/C20H36N2O6/c1-6-8-12-27-17(24)11-10-16(20(26)28-13-9-7-2)22-19(25)18(14(3)4)21-15(5)23/h14,16,18H,6-13H2,1-5H3,(H,21,23)(H,22,25)/t16-,18-/m0/s1
InChIKeyOHLPYPKZEDIARR-WMZOPIPTSA-N
MW400.52 g/mol
LogP2.10
Rot. Bonds14

About dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate

dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate (PubChem CID 22215985) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate
PubChem CID22215985
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namedibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)OCCCC
InChIInChI=1S/C20H36N2O6/c1-6-8-12-27-17(24)11-10-16(20(26)28-13-9-7-2)22-19(25)18(14(3)4)21-15(5)23/h14,16,18H,6-13H2,1-5H3,(H,21,23)(H,22,25)/t16-,18-/m0/s1
InChIKeyOHLPYPKZEDIARR-WMZOPIPTSA-N
XLogP2.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 164724922
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 73350152
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
butyl 2-acetamido-6-aminohexanoate
CID 527831
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
CID 87103755

Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate (CID 22215985) is dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate is CCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is OHLPYPKZEDIARR-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-6-8-12-27-17(24)11-10-16(20(26)28-13-9-7-2)22-19(25)18(14(3)4)21-15(5)23/h14,16,18H,6-13H2,1-5H3,(H,21,23)(H,22,25)/t16-,18-/m0/s1.
What are the key properties of dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate?
dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 400.52 g/mol, XLogP of 2.10, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 22215985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).