3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

C12H24N2O5 — CID 113481168

IUPAC3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOCCCNC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-4-7-19-8-5-6-13-11(17)14-9-12(2,18)10(15)16/h18H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyTYIKYVWYKRMPNJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.33
Rot. Bonds10

About 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid

3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 113481168) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID113481168
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCCCCOCCCNC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H24N2O5/c1-3-4-7-19-8-5-6-13-11(17)14-9-12(2,18)10(15)16/h18H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyTYIKYVWYKRMPNJ-UHFFFAOYSA-N
XLogP0.33
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-methylpropanoic acid
CID 66175532
2-(3-butoxypropylcarbamoylamino)-2-methylpentanoic acid
CID 103994211
3-[3-(ethylamino)propylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177839
1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657251
1-(3-butoxypropyl)-3-(3-oxobutyl)urea
CID 108894998
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
2-amino-N-(3-butoxypropyl)-3,3-dimethylbutanamide
CID 115750966
1-[3-[3-(butylamino)propoxy]propyl]-3-ethylurea
CID 22381487
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-ethyl-3-[3-[3-(methylamino)propoxy]propyl]urea
CID 22381303
2-hydroxy-3-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylpropanoic acid
CID 66173456
3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175324

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid (CID 113481168) is 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is CCCCOCCCNC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is TYIKYVWYKRMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-3-4-7-19-8-5-6-13-11(17)14-9-12(2,18)10(15)16/h18H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 113481168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).