4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid

C14H18ClNO5 — CID 66002321

IUPAC4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCOc1ccccc1Cl)CC(=O)O
InChIInChI=1S/C14H18ClNO5/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMTZPWDHWBFYBNQ-UHFFFAOYSA-N
MW315.75 g/mol
LogP1.45
Rot. Bonds8

About 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002321) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002321
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCOc1ccccc1Cl)CC(=O)O
InChIInChI=1S/C14H18ClNO5/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMTZPWDHWBFYBNQ-UHFFFAOYSA-N
XLogP1.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
3-(2-chlorophenoxy)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]propanamide
CID 111519834
3-(2-chlorophenoxy)-N-decylpropanamide
CID 108789478
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-(2-chlorophenoxy)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 108789472
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(2-methylphenoxy)propanamide
CID 103839511
N-(2-aminoethyl)-3-(2-chlorophenoxy)propanamide;hydrochloride
CID 119383062
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
3-(2-fluorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109845
3-(2-chlorophenoxy)-N-[2-(diethylamino)ethyl]propanamide
CID 108789454
3-(2-chlorophenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861871

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002321) is 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)CCOc1ccccc1Cl)CC(=O)O.
What is the InChIKey of 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is MTZPWDHWBFYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 315.75 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).