(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid

C18H33N3O8 — CID 129078605

IUPAC(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC[C@@H](NC[C@@H](N)C(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O8/c1-17(2,3)28-13(22)7-11(16(27)29-18(4,5)6)21-9-12(15(25)26)20-8-10(19)14(23)24/h10-12,20-21H,7-9,19H2,1-6H3,(H,23,24)(H,25,26)/t10-,11+,12-/m1/s1
InChIKeyHBLSYCNUYXJVJJ-GRYCIOLGSA-N
MW419.48 g/mol
LogP-0.53
Rot. Bonds11

About (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid

(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid (PubChem CID 129078605) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
PubChem CID129078605
Molecular FormulaC18H33N3O8
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC[C@@H](NC[C@@H](N)C(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O8/c1-17(2,3)28-13(22)7-11(16(27)29-18(4,5)6)21-9-12(15(25)26)20-8-10(19)14(23)24/h10-12,20-21H,7-9,19H2,1-6H3,(H,23,24)(H,25,26)/t10-,11+,12-/m1/s1
InChIKeyHBLSYCNUYXJVJJ-GRYCIOLGSA-N
XLogP-0.53
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617
2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid
CID 129078601
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
ditert-butyl 2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
CID 155093722
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175843433
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 131720161
tert-butyl 3,3-diaminopropanoate
CID 57031897

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid (CID 129078605) is (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid is CC(C)(C)OC(=O)C[C@H](NC[C@@H](NC[C@@H](N)C(=O)O)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?
The InChIKey is HBLSYCNUYXJVJJ-GRYCIOLGSA-N. The full InChI is InChI=1S/C18H33N3O8/c1-17(2,3)28-13(22)7-11(16(27)29-18(4,5)6)21-9-12(15(25)26)20-8-10(19)14(23)24/h10-12,20-21H,7-9,19H2,1-6H3,(H,23,24)(H,25,26)/t10-,11+,12-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid?
(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of -0.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid is sourced from PubChem (CID 129078605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).