3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid

C13H25N3O4 — CID 81081570

IUPAC3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-10(8-16-5-3-4-6-16)7-14-13(19)15-11(9-20-2)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyCWMKNWKJKLNMSQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.12
Rot. Bonds8

About 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid

3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid (PubChem CID 81081570) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
PubChem CID81081570
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-10(8-16-5-3-4-6-16)7-14-13(19)15-11(9-20-2)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyCWMKNWKJKLNMSQ-UHFFFAOYSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62992815
2-methoxy-3-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 106110143
2-methoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61061515
3-methyl-2-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]butanoic acid
CID 65226844
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
methyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-2-oxoacetate
CID 112617205
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
3-cyclopropyl-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 112735106
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
2-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 62992796

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid (CID 81081570) is 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid is COCC(NC(=O)NCC(C)CN1CCCC1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid?
The InChIKey is CWMKNWKJKLNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-10(8-16-5-3-4-6-16)7-14-13(19)15-11(9-20-2)12(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid?
3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 81081570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).