4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid

C22H23NO4S — CID 86278283

IUPAC4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCC(=O)O
InChIInChI=1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyAJLVEKJDKWHFDD-IBGZPJMESA-N
MW397.50 g/mol
LogP4.73
Rot. Bonds9

About 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid

4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid (PubChem CID 86278283) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
PubChem CID86278283
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCC(=O)O
InChIInChI=1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyAJLVEKJDKWHFDD-IBGZPJMESA-N
XLogP4.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
CID 88909271
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 68611917
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
CID 169490797
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;toluene
CID 158227741
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
[3-[1-(dimethylamino)ethyl]phenyl] N-methyl-N-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)carbamate
CID 74398457
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
ethane;N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]acetamide
CID 144673562
(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 68591919
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid (CID 86278283) is 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid is CN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid?
The InChIKey is AJLVEKJDKWHFDD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid?
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 86278283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).