(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid

C19H24N2O7S — CID 70453811

IUPAC(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2N(C1=O)[C@H](C(=O)O)CS2(=O)=O
InChIInChI=1S/C19H24N2O7S/c22-17-13(20-14(18(23)24)10-9-12-5-2-1-3-6-12)7-4-8-16-21(17)15(19(25)26)11-29(16,27)28/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)/t13-,14?,15-,16-/m0/s1
InChIKeyDPAJXHYBQVKHRA-PBBYBOOSSA-N
MW424.48 g/mol
LogP0.25
Rot. Bonds7

About (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid

(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid (PubChem CID 70453811) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
PubChem CID70453811
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2N(C1=O)[C@H](C(=O)O)CS2(=O)=O
InChIInChI=1S/C19H24N2O7S/c22-17-13(20-14(18(23)24)10-9-12-5-2-1-3-6-12)7-4-8-16-21(17)15(19(25)26)11-29(16,27)28/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)/t13-,14?,15-,16-/m0/s1
InChIKeyDPAJXHYBQVKHRA-PBBYBOOSSA-N
XLogP0.25
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid with MolForge

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Related Compounds

(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
CID 54440962
(3S,6R,9aS)-6-[[1-carboxy-5-(1,3-dioxoisoindol-2-yl)pentyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 56635447
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The IUPAC name of (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid (CID 70453811) is (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid is O=C(O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2N(C1=O)[C@H](C(=O)O)CS2(=O)=O.
What is the InChIKey of (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
The InChIKey is DPAJXHYBQVKHRA-PBBYBOOSSA-N. The full InChI is InChI=1S/C19H24N2O7S/c22-17-13(20-14(18(23)24)10-9-12-5-2-1-3-6-12)7-4-8-16-21(17)15(19(25)26)11-29(16,27)28/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)/t13-,14?,15-,16-/m0/s1.
What are the key properties of (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid?
(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 70453811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).