2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid

C20H28N2O4 — CID 129330177

IUPAC2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O4/c1-16(23)22(15-20(25)26)18-10-6-13-21(14-12-18)19(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyAHEMFNALYMJXOX-GOSISDBHSA-N
MW360.45 g/mol
LogP2.32
Rot. Bonds7

About 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid (PubChem CID 129330177) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
PubChem CID129330177
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O4/c1-16(23)22(15-20(25)26)18-10-6-13-21(14-12-18)19(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyAHEMFNALYMJXOX-GOSISDBHSA-N
XLogP2.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid (CID 129330177) is 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is AHEMFNALYMJXOX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-16(23)22(15-20(25)26)18-10-6-13-21(14-12-18)19(24)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 360.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).