3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid

C15H20N2O2 — CID 15696726

IUPAC3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC1=NCCCCC1
InChIInChI=1S/C15H20N2O2/c18-15(19)13(11-12-7-3-1-4-8-12)17-14-9-5-2-6-10-16-14/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19)
InChIKeyYIQILOKVADPQGR-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.24
Rot. Bonds4

About 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid

3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid (PubChem CID 15696726) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
PubChem CID15696726
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC1=NCCCCC1
InChIInChI=1S/C15H20N2O2/c18-15(19)13(11-12-7-3-1-4-8-12)17-14-9-5-2-6-10-16-14/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19)
InChIKeyYIQILOKVADPQGR-UHFFFAOYSA-N
XLogP2.24
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-phenyl-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanol
CID 79504547
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-[4-(morpholin-4-ylmethyl)anilino]-3-phenylpropanoic acid
CID 110452254
(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 95395726
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
CID 56834363
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid (CID 15696726) is 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid is O=C(O)C(Cc1ccccc1)NC1=NCCCCC1.
What is the InChIKey of 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The InChIKey is YIQILOKVADPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)13(11-12-7-3-1-4-8-12)17-14-9-5-2-6-10-16-14/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19).
What are the key properties of 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid is sourced from PubChem (CID 15696726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).