dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate

C19H34N2O6S — CID 22296407

IUPACdibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
SMILESCCCCOC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)OCCCC
InChIInChI=1S/C19H34N2O6S/c1-5-7-10-26-17(23)13-16(19(25)27-11-8-6-2)21-18(24)15(9-12-28-4)20-14(3)22/h15-16H,5-13H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m0/s1
InChIKeyHQDLLSFBEIWLGU-HOTGVXAUSA-N
MW418.56 g/mol
LogP1.81
Rot. Bonds15

About dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate

dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate (PubChem CID 22296407) has the molecular formula C19H34N2O6S and a molecular weight of 418.56 g/mol. Its IUPAC name is dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate.

Molecular Properties

Compound Namedibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
PubChem CID22296407
Molecular FormulaC19H34N2O6S
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Namedibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
SMILESCCCCOC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)OCCCC
InChIInChI=1S/C19H34N2O6S/c1-5-7-10-26-17(23)13-16(19(25)27-11-8-6-2)21-18(24)15(9-12-28-4)20-14(3)22/h15-16H,5-13H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m0/s1
InChIKeyHQDLLSFBEIWLGU-HOTGVXAUSA-N
XLogP1.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate with MolForge

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Related Compounds

butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 59070616
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate
CID 22215985
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
butyl 2-acetamido-6-aminohexanoate
CID 527831
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552

Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate?
The IUPAC name of dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate (CID 22296407) is dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate.
What is the SMILES notation for dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate?
The canonical SMILES for dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate is CCCCOC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate?
The InChIKey is HQDLLSFBEIWLGU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34N2O6S/c1-5-7-10-26-17(23)13-16(19(25)27-11-8-6-2)21-18(24)15(9-12-28-4)20-14(3)22/h15-16H,5-13H2,1-4H3,(H,20,22)(H,21,24)/t15-,16-/m0/s1.
What are the key properties of dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate?
dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate has a molecular weight of 418.56 g/mol, XLogP of 1.81, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate is sourced from PubChem (CID 22296407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).