(2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane

C82H118N10O18S3 — CID 158091343

About (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane

(2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane (PubChem CID 158091343) has the molecular formula C82H118N10O18S3 and a molecular weight of 1628.10 g/mol. Its IUPAC name is (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane.

Molecular Properties

• Compound Name: (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane
• PubChem CID: 158091343
• Molecular Formula: C82H118N10O18S3
• Molecular Weight: 1628.10 g/mol
• Exact Mass: 1626.78
• IUPAC Name: (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane
• SMILES: CCOC(=O)[C@@H](N)CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1.CCOC(=O)[C@H](CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1)NC(=O)OCC1CCC1.O=C(N[C@@H](CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)OCC1CCC1.O=C(OCC1CCC1)Oc1ccc([N+](=O)[O-])cc1.S.S.S
• InChI: InChI=1S/C26H37N3O5.C24H33N3O5.C20H29N3O3.C12H13NO5.3H2S/c1-2-33-25(31)23(28-26(32)34-17-18-6-5-7-18)14-24(30)29-15-19(16-29)10-12-21-13-11-20-8-3-4-9-22(20)27-21;28-22(12-21(23(29)30)26-24(31)32-15-16-4-3-5-16)27-13-17(14-27)8-10-19-11-9-18-6-1-2-7-20(18)25-19;1-2-26-20(25)17(21)11-19(24)23-12-14(13-23)7-9-16-10-8-15-5-3-4-6-18(15)22-16;14-12(17-8-9-2-1-3-9)18-11-6-4-10(5-7-11)13(15)16;;;/h11,13,18-19,23H,2-10,12,14-17H2,1H3,(H,28,32);9,11,16-17,21H,1-8,10,12-15H2,(H,26,31)(H,29,30);8,10,14,17H,2-7,9,11-13,21H2,1H3;4-7,9H,1-3,8H2;3*1H2/t23-;21-;17-;;;;/m000..../s1
• InChIKey: FODGEJYWBXHOLR-UIBPROSTSA-N
• XLogP: 10.80
• TPSA: 370.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.10
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane?

The IUPAC name of (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane (CID 158091343) is (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane.

What is the SMILES notation for (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane?

The canonical SMILES for (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane is CCOC(=O)[C@@H](N)CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1.CCOC(=O)[C@H](CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1)NC(=O)OCC1CCC1.O=C(N[C@@H](CC(=O)N1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)OCC1CCC1.O=C(OCC1CCC1)Oc1ccc([N+](=O)[O-])cc1.S.S.S.

What is the InChIKey of (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane?

The InChIKey is FODGEJYWBXHOLR-UIBPROSTSA-N. The full InChI is InChI=1S/C26H37N3O5.C24H33N3O5.C20H29N3O3.C12H13NO5.3H2S/c1-2-33-25(31)23(28-26(32)34-17-18-6-5-7-18)14-24(30)29-15-19(16-29)10-12-21-13-11-20-8-3-4-9-22(20)27-21;28-22(12-21(23(29)30)26-24(31)32-15-16-4-3-5-16)27-13-17(14-27)8-10-19-11-9-18-6-1-2-7-20(18)25-19;1-2-26-20(25)17(21)11-19(24)23-12-14(13-23)7-9-16-10-8-15-5-3-4-6-18(15)22-16;14-12(17-8-9-2-1-3-9)18-11-6-4-10(5-7-11)13(15)16;;;/h11,13,18-19,23H,2-10,12,14-17H2,1H3,(H,28,32);9,11,16-17,21H,1-8,10,12-15H2,(H,26,31)(H,29,30);8,10,14,17H,2-7,9,11-13,21H2,1H3;4-7,9H,1-3,8H2;3*1H2/t23-;21-;17-;;;;/m000..../s1.

What are the key properties of (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane?

(2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane has a molecular weight of 1628.10 g/mol, XLogP of 10.80, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoic acid;cyclobutylmethyl (4-nitrophenyl) carbonate;ethyl (2S)-2-amino-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;ethyl (2S)-2-(cyclobutylmethoxycarbonylamino)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]butanoate;sulfane is sourced from PubChem (CID 158091343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).