(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid

C29H32N2O7S — CID 132937563

About (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid

(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 132937563) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid
• PubChem CID: 132937563
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid
• SMILES: CCN(CC)c1ccc2cc(C(=O)/C=C/c3ccc(OC(=O)CCSCC[C@H](N)C(=O)O)cc3)c(=O)oc2c1
• InChI: InChI=1S/C29H32N2O7S/c1-3-31(4-2)21-9-8-20-17-23(29(36)38-26(20)18-21)25(32)12-7-19-5-10-22(11-6-19)37-27(33)14-16-39-15-13-24(30)28(34)35/h5-12,17-18,24H,3-4,13-16,30H2,1-2H3,(H,34,35)/b12-7+/t24-/m0/s1
• InChIKey: UWGJOYPUFYUJKM-SZIFGRNDSA-N
• XLogP: 4.37
• TPSA: 140.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid?

The IUPAC name of (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid (CID 132937563) is (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid?

The canonical SMILES for (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid is CCN(CC)c1ccc2cc(C(=O)/C=C/c3ccc(OC(=O)CCSCC[C@H](N)C(=O)O)cc3)c(=O)oc2c1.

What is the InChIKey of (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid?

The InChIKey is UWGJOYPUFYUJKM-SZIFGRNDSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-3-31(4-2)21-9-8-20-17-23(29(36)38-26(20)18-21)25(32)12-7-19-5-10-22(11-6-19)37-27(33)14-16-39-15-13-24(30)28(34)35/h5-12,17-18,24H,3-4,13-16,30H2,1-2H3,(H,34,35)/b12-7+/t24-/m0/s1.

What are the key properties of (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid?

(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 552.65 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 132937563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).