3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid

C18H26N2O3 — CID 53215587

IUPAC3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H26N2O3/c21-17(10-13-20-11-6-1-2-7-12-20)19-16(14-18(22)23)15-8-4-3-5-9-15/h3-5,8-9,16H,1-2,6-7,10-14H2,(H,19,21)(H,22,23)
InChIKeyRUSRGNNSOMEMSS-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.58
Rot. Bonds7

About 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid

3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 53215587) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID53215587
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H26N2O3/c21-17(10-13-20-11-6-1-2-7-12-20)19-16(14-18(22)23)15-8-4-3-5-9-15/h3-5,8-9,16H,1-2,6-7,10-14H2,(H,19,21)(H,22,23)
InChIKeyRUSRGNNSOMEMSS-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-3-pyrrolidin-1-ylpropanamide
CID 103944653
N-[(1R)-1,2-diphenylethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 125175804
3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide
CID 78778209
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110244360
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 107861397
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
1-[3-(benzhydrylamino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908286
3-amino-3-phenyl-N-(2-piperidin-1-ylethyl)propanamide;dihydrochloride
CID 119952838

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid (CID 53215587) is 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CCN1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is RUSRGNNSOMEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-17(10-13-20-11-6-1-2-7-12-20)19-16(14-18(22)23)15-8-4-3-5-9-15/h3-5,8-9,16H,1-2,6-7,10-14H2,(H,19,21)(H,22,23).
What are the key properties of 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid?
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 53215587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).