(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid

C11H20N2O6 — CID 104877273

IUPAC(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
SMILESCC(C)COCCNC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6/c1-7(2)6-19-4-3-12-11(18)13-8(10(16)17)5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyJLBUPBQZGVOKTD-QMMMGPOBSA-N
MW276.29 g/mol
LogP-0.11
Rot. Bonds9

About (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid

(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid (PubChem CID 104877273) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
PubChem CID104877273
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
SMILESCC(C)COCCNC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6/c1-7(2)6-19-4-3-12-11(18)13-8(10(16)17)5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/m0/s1
InChIKeyJLBUPBQZGVOKTD-QMMMGPOBSA-N
XLogP-0.11
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methoxy-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829264
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 114128613
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551
3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 114098397
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]butanedioic acid
CID 83114385
(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 103994527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid (CID 104877273) is (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid is CC(C)COCCNC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid?
The InChIKey is JLBUPBQZGVOKTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-7(2)6-19-4-3-12-11(18)13-8(10(16)17)5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid?
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid has a molecular weight of 276.29 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 104877273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).