diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate

C20H33N3O10 — CID 101451173

IUPACdiethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H33N3O10/c1-5-30-16(25)10-13(19(28)32-7-3)22-15(24)9-12(21)18(27)23-14(20(29)33-8-4)11-17(26)31-6-2/h12-14H,5-11,21H2,1-4H3,(H,22,24)(H,23,27)/t12-,13-,14-/m0/s1
InChIKeyQUFINWVXLVFJBN-IHRRRGAJSA-N
MW475.50 g/mol
LogP-1.29
Rot. Bonds15

About diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate

diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate (PubChem CID 101451173) has the molecular formula C20H33N3O10 and a molecular weight of 475.50 g/mol. Its IUPAC name is diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
PubChem CID101451173
Molecular FormulaC20H33N3O10
Molecular Weight475.50 g/mol
Exact Mass475.22
IUPAC Namediethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H33N3O10/c1-5-30-16(25)10-13(19(28)32-7-3)22-15(24)9-12(21)18(27)23-14(20(29)33-8-4)11-17(26)31-6-2/h12-14H,5-11,21H2,1-4H3,(H,22,24)(H,23,27)/t12-,13-,14-/m0/s1
InChIKeyQUFINWVXLVFJBN-IHRRRGAJSA-N
XLogP-1.29
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
1-O-ethyl 4-O-propyl 2-[(2-hydroxyacetyl)amino]butanedioate
CID 129308263
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
CID 86326306

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate?
The IUPAC name of diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate (CID 101451173) is diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate is CCOC(=O)C[C@H](NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate?
The InChIKey is QUFINWVXLVFJBN-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H33N3O10/c1-5-30-16(25)10-13(19(28)32-7-3)22-15(24)9-12(21)18(27)23-14(20(29)33-8-4)11-17(26)31-6-2/h12-14H,5-11,21H2,1-4H3,(H,22,24)(H,23,27)/t12-,13-,14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate?
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate has a molecular weight of 475.50 g/mol, XLogP of -1.29, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate is sourced from PubChem (CID 101451173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).