diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate

C18H34N4O6 — CID 134844434

IUPACdiethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate
SMILESCCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)OCC
InChIInChI=1S/C18H34N4O6/c1-7-27-17(25)13(21-15(23)11(19)9(3)4)14(18(26)28-8-2)22-16(24)12(20)10(5)6/h9-14H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)/t11-,12-,13+,14+/m0/s1
InChIKeyBTMRAEDDSBMRBD-IGQOVBAYSA-N
MW402.49 g/mol
LogP-0.95
Rot. Bonds11

About diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate

diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate (PubChem CID 134844434) has the molecular formula C18H34N4O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate
PubChem CID134844434
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Namediethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate
SMILESCCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)OCC
InChIInChI=1S/C18H34N4O6/c1-7-27-17(25)13(21-15(23)11(19)9(3)4)14(18(26)28-8-2)22-16(24)12(20)10(5)6/h9-14H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)/t11-,12-,13+,14+/m0/s1
InChIKeyBTMRAEDDSBMRBD-IGQOVBAYSA-N
XLogP-0.95
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate with MolForge

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
CID 551367
Ac-Ala-Asp-Val-Ala-Asp-OH
CID 72200447
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxylatopropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioate
CID 72200451
Ac-Asp-Val-Ala-Asp-OH
CID 72200452
(3R)-3-amino-4-[[(2S)-1-(3-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 44369574
(3R)-3-amino-4-[[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 44369586
(3R)-3-amino-4-[2-(3-methylbutanoyloxy)ethylamino]-4-oxobutanoic acid
CID 44369638
(3R)-3-amino-4-[[(2S)-1-butanoyloxy-3-methylbutan-2-yl]amino]-4-oxobutanoic acid
CID 44369752
(3R)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]-4-oxobutanoic acid
CID 44369812
(3R)-3-amino-4-[[(2S)-3-methyl-1-(2-methylpropanoyloxy)butan-2-yl]amino]-4-oxobutanoic acid
CID 44369829
(3R)-3-amino-4-[[(2S)-3-methyl-1-propanoyloxybutan-2-yl]amino]-4-oxobutanoic acid
CID 44369830

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate?
The IUPAC name of diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate (CID 134844434) is diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate.
What is the SMILES notation for diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate?
The canonical SMILES for diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate is CCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate?
The InChIKey is BTMRAEDDSBMRBD-IGQOVBAYSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-7-27-17(25)13(21-15(23)11(19)9(3)4)14(18(26)28-8-2)22-16(24)12(20)10(5)6/h9-14H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)/t11-,12-,13+,14+/m0/s1.
What are the key properties of diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate?
diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate has a molecular weight of 402.49 g/mol, XLogP of -0.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate is sourced from PubChem (CID 134844434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).