3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid

C16H26N2O2S — CID 79540847

IUPAC3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CC1CCCCCN1)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-12(10-13-6-3-2-4-8-17-13)18-14(11-16(19)20)15-7-5-9-21-15/h5,7,9,12-14,17-18H,2-4,6,8,10-11H2,1H3,(H,19,20)
InChIKeyJGPGQPCTMGOCEX-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.16
Rot. Bonds7

About 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 79540847) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID79540847
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(CC1CCCCCN1)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-12(10-13-6-3-2-4-8-17-13)18-14(11-16(19)20)15-7-5-9-21-15/h5,7,9,12-14,17-18H,2-4,6,8,10-11H2,1H3,(H,19,20)
InChIKeyJGPGQPCTMGOCEX-UHFFFAOYSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1-(azepan-2-yl)propan-2-ylamino]-2-phenylethanol
CID 107862315
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
1-piperidin-2-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 79548872
2-(2-thiophen-2-ylpropyl)pyrrolidine
CID 112715427
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
2-phenyl-2-(1-pyrrolidin-2-ylpropan-2-ylamino)ethanol
CID 79539961
N-[1-(azepan-2-yl)propan-2-yl]-2-methyl-1-phenylpropan-1-amine
CID 79540841
N-(1-thiophen-2-ylpropyl)piperidine-2-carboxamide
CID 54964031
2-pyrrolidin-2-yl-N-(1-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119687090
N-(1-thiophen-2-ylethyl)azepane-2-carboxamide
CID 64563977

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid (CID 79540847) is 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid is CC(CC1CCCCCN1)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is JGPGQPCTMGOCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(10-13-6-3-2-4-8-17-13)18-14(11-16(19)20)15-7-5-9-21-15/h5,7,9,12-14,17-18H,2-4,6,8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 310.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79540847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).