(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid

C11H19NO6 — CID 18604832

IUPAC(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid
SMILESC[C@H](N[C@@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO6/c1-6(10(17)18-11(2,3)4)12-7(9(15)16)5-8(13)14/h6-7,12H,5H2,1-4H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyFXNHHFLSSXBHIY-BQBZGAKWSA-N
MW261.27 g/mol
LogP0.23
Rot. Bonds6

About (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid (PubChem CID 18604832) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid
PubChem CID18604832
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid
SMILESC[C@H](N[C@@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO6/c1-6(10(17)18-11(2,3)4)12-7(9(15)16)5-8(13)14/h6-7,12H,5H2,1-4H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyFXNHHFLSSXBHIY-BQBZGAKWSA-N
XLogP0.23
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid with MolForge

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Related Compounds

N-(tert-butoxycarbonyl)-L-aspartic acid
CID 99718
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
CID 10977771
Aspartic acid, N-ethyl-, DL-
CID 21715
2-((tert-Butoxycarbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 4104742
(3S)-4-(tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 7010517
(3S)-3-amino-4-(tert-butoxy)-4-oxobutanoic acid
CID 7016377
(3S)-3-(((tert-butoxy)carbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 11021202
4-(Tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 14037600
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
CID 10538431
N-(3,3-Dimethylbutyl)-L-aspartic acid
CID 9815811
Boc-D-Aspartic acid
CID 7021110
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid (CID 18604832) is (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid is C[C@H](N[C@@H](CC(=O)O)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid?
The InChIKey is FXNHHFLSSXBHIY-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H19NO6/c1-6(10(17)18-11(2,3)4)12-7(9(15)16)5-8(13)14/h6-7,12H,5H2,1-4H3,(H,13,14)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid?
(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid has a molecular weight of 261.27 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]butanedioic acid is sourced from PubChem (CID 18604832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).