3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C14H21N3O5 — CID 122090495

IUPAC3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)cn1
InChIInChI=1S/C14H21N3O5/c1-3-4-7-22-11-6-5-10(8-15-11)17-13(20)16-9-14(2,21)12(18)19/h5-6,8,21H,3-4,7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyINHLVKFUNUSWML-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.22
Rot. Bonds8

About 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122090495) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122090495
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)cn1
InChIInChI=1S/C14H21N3O5/c1-3-4-7-22-11-6-5-10(8-15-11)17-13(20)16-9-14(2,21)12(18)19/h5-6,8,21H,3-4,7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyINHLVKFUNUSWML-UHFFFAOYSA-N
XLogP1.22
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid
CID 122079511
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210
2-[(6-butoxy-3-pyridinyl)amino]acetic acid
CID 3028450
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
(2S)-N-(6-butoxy-3-pyridinyl)-2-ethoxy-2-methylhexanamide
CID 100776618
(2R)-N-(6-butoxy-3-pyridinyl)-2-methyl-2-propoxyheptanamide
CID 100778152
2-methyl-2-propoxy-N-(6-propoxy-3-pyridinyl)hexanamide
CID 133205914
(2S)-2-methyl-2-propoxy-N-(6-propoxy-3-pyridinyl)hexanamide
CID 100778007
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
(2R)-2-methoxy-2-methyl-N-(6-propoxy-3-pyridinyl)heptanamide
CID 100774890
3-[(4-butan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077710

Frequently Asked Questions

What is the IUPAC name of 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122090495) is 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CCCCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)cn1.
What is the InChIKey of 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is INHLVKFUNUSWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-3-4-7-22-11-6-5-10(8-15-11)17-13(20)16-9-14(2,21)12(18)19/h5-6,8,21H,3-4,7,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 311.34 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122090495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).