(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C23H29F3N4O8 — CID 139600270

About (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139600270) has the molecular formula C23H29F3N4O8 and a molecular weight of 546.50 g/mol. Its IUPAC name is (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 139600270
• Molecular Formula: C23H29F3N4O8
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.19
• IUPAC Name: (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O6.C2HF3O2/c1-11-14-7-6-13(23)9-17(14)31-21(30)15(11)10-18(26)24-8-4-3-5-16(20(28)29)25-19(27)12(2)22;3-2(4,5)1(6)7/h6-7,9,12,16H,3-5,8,10,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29);(H,6,7)/t12-,16+;/m1./s1
• InChIKey: NYAHYIARVRWHRF-KKJWGQAZSA-N
• XLogP: 1.06
• TPSA: 215.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 139600270) is (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NYAHYIARVRWHRF-KKJWGQAZSA-N. The full InChI is InChI=1S/C21H28N4O6.C2HF3O2/c1-11-14-7-6-13(23)9-17(14)31-21(30)15(11)10-18(26)24-8-4-3-5-16(20(28)29)25-19(27)12(2)22;3-2(4,5)1(6)7/h6-7,9,12,16H,3-5,8,10,22-23H2,1-2H3,(H,24,26)(H,25,27)(H,28,29);(H,6,7)/t12-,16+;/m1./s1.

What are the key properties of (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 546.50 g/mol, XLogP of 1.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).