2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid

C20H30N2O5S — CID 23318042

IUPAC2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CCS(=O)CCN(CC(=O)O)C1
InChIInChI=1S/C20H30N2O5S/c1-2-27-20(25)18(9-8-16-6-4-3-5-7-16)21-17-10-12-28(26)13-11-22(14-17)15-19(23)24/h3-7,17-18,21H,2,8-15H2,1H3,(H,23,24)
InChIKeyPVRGAAKBWQRUSC-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.05
Rot. Bonds9

About 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid

2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid (PubChem CID 23318042) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
PubChem CID23318042
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CCS(=O)CCN(CC(=O)O)C1
InChIInChI=1S/C20H30N2O5S/c1-2-27-20(25)18(9-8-16-6-4-3-5-7-16)21-17-10-12-28(26)13-11-22(14-17)15-19(23)24/h3-7,17-18,21H,2,8-15H2,1H3,(H,23,24)
InChIKeyPVRGAAKBWQRUSC-UHFFFAOYSA-N
XLogP1.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
CID 70477640
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 56990838
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
(2S)-2-[[1-(2-oxo-2-phenylmethoxyethyl)azocan-3-yl]amino]-4-phenylbutanoic acid
CID 70477893
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
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
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
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
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid?
The IUPAC name of 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid (CID 23318042) is 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid is CCOC(=O)C(CCc1ccccc1)NC1CCS(=O)CCN(CC(=O)O)C1.
What is the InChIKey of 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid?
The InChIKey is PVRGAAKBWQRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-2-27-20(25)18(9-8-16-6-4-3-5-7-16)21-17-10-12-28(26)13-11-22(14-17)15-19(23)24/h3-7,17-18,21H,2,8-15H2,1H3,(H,23,24).
What are the key properties of 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid?
2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid has a molecular weight of 410.54 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxo-1,4-thiazocan-4-yl]acetic acid is sourced from PubChem (CID 23318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).