4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid

C17H25ClN2O5 — CID 122091101

IUPAC4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOCC(C)Oc1ccc(Cl)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-11(10-24-4)25-14-6-5-12(18)9-13(14)19-16(23)20-17(2,3)8-7-15(21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22)(H2,19,20,23)
InChIKeyHAAGRIMCVMJQCF-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.52
Rot. Bonds9

About 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122091101) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122091101
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOCC(C)Oc1ccc(Cl)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-11(10-24-4)25-14-6-5-12(18)9-13(14)19-16(23)20-17(2,3)8-7-15(21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22)(H2,19,20,23)
InChIKeyHAAGRIMCVMJQCF-UHFFFAOYSA-N
XLogP3.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
N-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2-methylbutanamide
CID 155949381
4-[[5-chloro-3-(dimethylcarbamoyl)-2-methoxyphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122093166
N-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2-methoxypropanamide
CID 155949392
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122077360
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122091101) is 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid is COCC(C)Oc1ccc(Cl)cc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HAAGRIMCVMJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O5/c1-11(10-24-4)25-14-6-5-12(18)9-13(14)19-16(23)20-17(2,3)8-7-15(21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 372.85 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122091101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).