(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid

C20H16N4O3S — CID 59322738

IUPAC(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid
SMILESCC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1
InChIInChI=1S/C20H16N4O3S/c1-2-6-15(25)24-9-13-14(10-24)28-19-16(13)18(21-11-22-19)23-17(20(26)27)12-7-4-3-5-8-12/h3-5,7-8,11,17H,9-10H2,1H3,(H,26,27)(H,21,22,23)/t17-/m0/s1
InChIKeyBTRFCIQQLHLFFU-KRWDZBQOSA-N
MW392.44 g/mol
LogP2.79
Rot. Bonds4

About (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid

(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid (PubChem CID 59322738) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid
PubChem CID59322738
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid
SMILESCC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1
InChIInChI=1S/C20H16N4O3S/c1-2-6-15(25)24-9-13-14(10-24)28-19-16(13)18(21-11-22-19)23-17(20(26)27)12-7-4-3-5-8-12/h3-5,7-8,11,17H,9-10H2,1H3,(H,26,27)(H,21,22,23)/t17-/m0/s1
InChIKeyBTRFCIQQLHLFFU-KRWDZBQOSA-N
XLogP2.79
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid (CID 59322738) is (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid is CC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.
What is the InChIKey of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid?
The InChIKey is BTRFCIQQLHLFFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-2-6-15(25)24-9-13-14(10-24)28-19-16(13)18(21-11-22-19)23-17(20(26)27)12-7-4-3-5-8-12/h3-5,7-8,11,17H,9-10H2,1H3,(H,26,27)(H,21,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid?
(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid has a molecular weight of 392.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid is sourced from PubChem (CID 59322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).