butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate

C19H31F5N2O4 — CID 91698996

IUPACbutyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F5N2O4/c1-6-7-8-30-16(28)14(10-12(4)5)25-15(27)13(9-11(2)3)26-17(29)18(20,21)19(22,23)24/h11-14H,6-10H2,1-5H3,(H,25,27)(H,26,29)
InChIKeyDITBBMNJHXBORU-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.59
Rot. Bonds12

About butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate

butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (PubChem CID 91698996) has the molecular formula C19H31F5N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
PubChem CID91698996
Molecular FormulaC19H31F5N2O4
Molecular Weight446.46 g/mol
Exact Mass446.22
IUPAC Namebutyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F5N2O4/c1-6-7-8-30-16(28)14(10-12(4)5)25-15(27)13(9-11(2)3)26-17(29)18(20,21)19(22,23)24/h11-14H,6-10H2,1-5H3,(H,25,27)(H,26,29)
InChIKeyDITBBMNJHXBORU-UHFFFAOYSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate with MolForge

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Related Compounds

Leucyl-leucine-methyl ester
CID 7016877
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 103954779
Methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate
CID 13751931
methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
CID 44298704
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
methyl (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoate
CID 44298705
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
trans-(3S,6S)-3-[(2S)-butan-2-yl]-19,19-difluoro-6-propan-2-yl-1-oxa-4,7,17-triazacycloicosane-2,5,8,16-tetrone
CID 177652668
Oxalamido-L-leucine methyl ester
CID 139591353
L-Leucine, L-leucyl-, methyl ester, hydrochloride (1:1)
CID 15598024
Methyl leucylleucinate--hydrogen bromide (1/1)
CID 16219590

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The IUPAC name of butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate (CID 91698996) is butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is CCCCOC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
The InChIKey is DITBBMNJHXBORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F5N2O4/c1-6-7-8-30-16(28)14(10-12(4)5)25-15(27)13(9-11(2)3)26-17(29)18(20,21)19(22,23)24/h11-14H,6-10H2,1-5H3,(H,25,27)(H,26,29).
What are the key properties of butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate?
butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate has a molecular weight of 446.46 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 91698996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).