(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C18H22N2O5S2 — CID 13373614

IUPAC(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C18H22N2O5S2/c1-12(19-17(24)25-10-13-5-3-2-4-6-13)15(21)20-11-18(26-7-8-27-18)9-14(20)16(22)23/h2-6,12,14H,7-11H2,1H3,(H,19,24)(H,22,23)/t12-,14-/m0/s1
InChIKeyDUJDRZPFIVUVNN-JSGCOSHPSA-N
MW410.52 g/mol
LogP2.16
Rot. Bonds5

About (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 13373614) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID13373614
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C18H22N2O5S2/c1-12(19-17(24)25-10-13-5-3-2-4-6-13)15(21)20-11-18(26-7-8-27-18)9-14(20)16(22)23/h2-6,12,14H,7-11H2,1H3,(H,19,24)(H,22,23)/t12-,14-/m0/s1
InChIKeyDUJDRZPFIVUVNN-JSGCOSHPSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 11568786
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 13373614) is (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is DUJDRZPFIVUVNN-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-12(19-17(24)25-10-13-5-3-2-4-6-13)15(21)20-11-18(26-7-8-27-18)9-14(20)16(22)23/h2-6,12,14H,7-11H2,1H3,(H,19,24)(H,22,23)/t12-,14-/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 410.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 13373614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).