3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

C13H27N3O4 — CID 106038878

IUPAC3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H27N3O4/c1-10(2)16(4)7-5-6-14-12(19)15-9-13(3,20)8-11(17)18/h10,20H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyHHWYHGYPKQFRBP-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.24
Rot. Bonds9

About 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (PubChem CID 106038878) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
PubChem CID106038878
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Name3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H27N3O4/c1-10(2)16(4)7-5-6-14-12(19)15-9-13(3,20)8-11(17)18/h10,20H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyHHWYHGYPKQFRBP-UHFFFAOYSA-N
XLogP0.24
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.24
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

(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
6-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 62636535
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
CID 79801991
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517700

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (CID 106038878) is 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is CC(C)N(C)CCCNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The InChIKey is HHWYHGYPKQFRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-10(2)16(4)7-5-6-14-12(19)15-9-13(3,20)8-11(17)18/h10,20H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106038878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).