(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid

About (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 2241073) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name	(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID	2241073
Molecular Formula	C23H23N3O4S2
Molecular Weight	469.59 g/mol
Exact Mass	469.11
IUPAC Name	(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
SMILES	C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2sc3c(c2c1=O)CCC3
InChI	InChI=1S/C23H23N3O4S2/c1-2-11-26-21(28)19-15-9-6-10-17(15)32-20(19)25-23(26)31-13-18(27)24-16(22(29)30)12-14-7-4-3-5-8-14/h2-5,7-8,16H,1,6,9-13H2,(H,24,27)(H,29,30)/t16-/m1/s1
InChIKey	BDUNXQZLGKGJIY-MRXNPFEDSA-N
XLogP	3.04
TPSA	101.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid (CID 2241073) is (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid is C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is BDUNXQZLGKGJIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-2-11-26-21(28)19-15-9-6-10-17(15)32-20(19)25-23(26)31-13-18(27)24-16(22(29)30)12-14-7-4-3-5-8-14/h2-5,7-8,16H,1,6,9-13H2,(H,24,27)(H,29,30)/t16-/m1/s1.

What are the key properties of (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 469.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2241073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).