(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid

C11H22N2O4 — CID 79009826

IUPAC(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
SMILESCOCCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-8(2)9(10(14)15)13-11(16)12-6-4-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1
InChIKeyRXBJJMQFDLNSLP-SECBINFHSA-N
MW246.31 g/mol
LogP0.82
Rot. Bonds8

About (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid

(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 79009826) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
PubChem CID79009826
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
SMILESCOCCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-8(2)9(10(14)15)13-11(16)12-6-4-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1
InChIKeyRXBJJMQFDLNSLP-SECBINFHSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium
CID 87390573

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid (CID 79009826) is (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid is COCCCCNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is RXBJJMQFDLNSLP-SECBINFHSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-8(2)9(10(14)15)13-11(16)12-6-4-5-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid?
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79009826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).