(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid

C12H24N2O4 — CID 113353155

IUPAC(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCOCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-18-8-6-7-13-11(17)14-9(10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyXVXJLLCXVWIUST-VIFPVBQESA-N
MW260.33 g/mol
LogP1.21
Rot. Bonds7

About (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid

(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 113353155) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID113353155
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCCOCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-18-8-6-7-13-11(17)14-9(10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyXVXJLLCXVWIUST-VIFPVBQESA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.21
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

(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 103994527
(2R)-2-[4-(2-methoxyethoxy)butylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 104860994
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 113353155) is (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid is CCOCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is XVXJLLCXVWIUST-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-18-8-6-7-13-11(17)14-9(10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1.
What are the key properties of (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113353155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).