3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid

C15H21NO5 — CID 66001127

IUPAC3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1cccc(C(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-3-7-21-12-6-4-5-11(8-12)14(19)16-10-15(2,20)9-13(17)18/h4-6,8,20H,3,7,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCKWRMJDMJGGBTN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.43
Rot. Bonds8

About 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid (PubChem CID 66001127) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid
PubChem CID66001127
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid
SMILESCCCOc1cccc(C(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-3-7-21-12-6-4-5-11(8-12)14(19)16-10-15(2,20)9-13(17)18/h4-6,8,20H,3,7,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCKWRMJDMJGGBTN-UHFFFAOYSA-N
XLogP1.43
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylbutyl)-3-propoxybenzamide
CID 65112128
N-(2-hydroxy-2,4-dimethylpentyl)-3-propoxybenzamide
CID 66178761
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
2-[[2-[(3-propoxybenzoyl)amino]acetyl]amino]acetic acid
CID 62919842
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
3-[[3-(2-methoxyethoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249413
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318
N-[2-(ethylamino)ethyl]-3-propoxybenzamide
CID 62919691
N-(2-methylprop-2-enyl)-3-propoxybenzamide
CID 114618945
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
N-(2-hydroxy-2-methylpentyl)-3-propan-2-yloxybenzamide
CID 106289382

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid (CID 66001127) is 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid is CCCOc1cccc(C(=O)NCC(C)(O)CC(=O)O)c1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid?
The InChIKey is CKWRMJDMJGGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-7-21-12-6-4-5-11(8-12)14(19)16-10-15(2,20)9-13(17)18/h4-6,8,20H,3,7,9-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 66001127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).