3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid

C18H25NO4 — CID 120689554

IUPAC3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
SMILESCCC(CC(=O)NC(CC1CC1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-3-13(14-6-8-15(23-2)9-7-14)11-17(20)19-16(18(21)22)10-12-4-5-12/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKPALNJBNHXSKSU-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.95
Rot. Bonds9

About 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid

3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid (PubChem CID 120689554) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
PubChem CID120689554
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
SMILESCCC(CC(=O)NC(CC1CC1)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4/c1-3-13(14-6-8-15(23-2)9-7-14)11-17(20)19-16(18(21)22)10-12-4-5-12/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKPALNJBNHXSKSU-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenyl)pentanoylamino]-3-phenylpropanoic acid
CID 120684248
3-cyclopropyl-2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]propanoic acid
CID 120535790
N-[1-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)pentanamide
CID 110008578
4-[3-(4-methoxyphenyl)pentanoylamino]butanoic acid
CID 120684451
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
1-[3-(4-methoxyphenyl)pentanoyl]piperidine-4-carboxylic acid
CID 120684265
(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid
CID 112734849
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
2-[2-[3-(4-methoxyphenyl)pentanoylamino]phenyl]acetic acid
CID 120686853
2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-3-cyclopropylpropanoic acid
CID 120689537
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092
4-amino-N-cyclopropyl-3-(4-methoxyphenyl)butanamide
CID 112511397

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid (CID 120689554) is 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid is CCC(CC(=O)NC(CC1CC1)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid?
The InChIKey is KPALNJBNHXSKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-13(14-6-8-15(23-2)9-7-14)11-17(20)19-16(18(21)22)10-12-4-5-12/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid?
3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid is sourced from PubChem (CID 120689554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).