2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid

C12H24N2O4 — CID 43468233

IUPAC2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
SMILESCOCCCNC(=O)C(C)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O4/c1-8(2)10(12(16)17)14-9(3)11(15)13-6-5-7-18-4/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeySWWLMEFCAVUGKN-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.23
Rot. Bonds9

About 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid

2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 43468233) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
PubChem CID43468233
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
SMILESCOCCCNC(=O)C(C)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O4/c1-8(2)10(12(16)17)14-9(3)11(15)13-6-5-7-18-4/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeySWWLMEFCAVUGKN-UHFFFAOYSA-N
XLogP0.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
N-(3-methoxypropyl)-2-(4-methylpentan-2-ylamino)propanamide
CID 43372145
2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-3-methylbutanamide
CID 106344814
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
2-[1-(dimethylamino)propan-2-ylamino]-N-(3-methoxypropyl)propanamide
CID 82937481
2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-[[(1S)-1-cyclopentylethyl]amino]-N-(3-methoxypropyl)propanamide
CID 81395208
2-[[(1R)-1-cyclopentylethyl]amino]-N-(3-methoxypropyl)propanamide
CID 81394890
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
N-(2-methoxyethyl)-2-(propan-2-ylamino)propanamide
CID 43086718

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid (CID 43468233) is 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid is COCCCNC(=O)C(C)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is SWWLMEFCAVUGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-8(2)10(12(16)17)14-9(3)11(15)13-6-5-7-18-4/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid?
2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).