ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate

C20H37N3O5 — CID 135301381

IUPACethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
InChIInChI=1S/C20H37N3O5/c1-7-28-20(27)16(9-8-14(6)24)22-19(26)17(11-13(4)5)23-18(25)15(21)10-12(2)3/h12-13,15-17H,7-11,21H2,1-6H3,(H,22,26)(H,23,25)
InChIKeyBQQPGESLQIWGAC-UHFFFAOYSA-N
MW399.53 g/mol
LogP1.31
Rot. Bonds13

About ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate

ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate (PubChem CID 135301381) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
PubChem CID135301381
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nameethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C
InChIInChI=1S/C20H37N3O5/c1-7-28-20(27)16(9-8-14(6)24)22-19(26)17(11-13(4)5)23-18(25)15(21)10-12(2)3/h12-13,15-17H,7-11,21H2,1-6H3,(H,22,26)(H,23,25)
InChIKeyBQQPGESLQIWGAC-UHFFFAOYSA-N
XLogP1.31
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706541
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705034
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22706500
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18298651
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate?
The IUPAC name of ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate (CID 135301381) is ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate?
The canonical SMILES for ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C.
What is the InChIKey of ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate?
The InChIKey is BQQPGESLQIWGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-7-28-20(27)16(9-8-14(6)24)22-19(26)17(11-13(4)5)23-18(25)15(21)10-12(2)3/h12-13,15-17H,7-11,21H2,1-6H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate?
ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate has a molecular weight of 399.53 g/mol, XLogP of 1.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 135301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).