2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid

C21H32N2O4 — CID 70477640

IUPAC2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCCCN(CC(=O)O)C1
InChIInChI=1S/C21H32N2O4/c1-2-27-21(26)19(13-12-17-9-5-3-6-10-17)22-18-11-7-4-8-14-23(15-18)16-20(24)25/h3,5-6,9-10,18-19,22H,2,4,7-8,11-16H2,1H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyNZCOYYONOSAHKS-OALUTQOASA-N
MW376.50 g/mol
LogP2.47
Rot. Bonds9

About 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid

2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid (PubChem CID 70477640) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
PubChem CID70477640
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCCCN(CC(=O)O)C1
InChIInChI=1S/C21H32N2O4/c1-2-27-21(26)19(13-12-17-9-5-3-6-10-17)22-18-11-7-4-8-14-23(15-18)16-20(24)25/h3,5-6,9-10,18-19,22H,2,4,7-8,11-16H2,1H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyNZCOYYONOSAHKS-OALUTQOASA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
CID 23318042
(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
CID 70477893
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid (CID 70477640) is 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCCCN(CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid?
The InChIKey is NZCOYYONOSAHKS-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N2O4/c1-2-27-21(26)19(13-12-17-9-5-3-6-10-17)22-18-11-7-4-8-14-23(15-18)16-20(24)25/h3,5-6,9-10,18-19,22H,2,4,7-8,11-16H2,1H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid?
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid is sourced from PubChem (CID 70477640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).