benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate

C29H33N3O8 — CID 10325289

About benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate

benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate (PubChem CID 10325289) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
• PubChem CID: 10325289
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C29H33N3O8/c1-17-13-25(34)39-23-14-20(11-12-21(17)23)31-27(36)22(15-24(33)38-16-19-9-7-6-8-10-19)32-26(35)18(2)30-28(37)40-29(3,4)5/h6-14,18,22H,15-16H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)/t18-,22-/m0/s1
• InChIKey: DCTLJUSVWKPJCT-AVRDEDQJSA-N
• XLogP: 3.57
• TPSA: 153.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate (CID 10325289) is benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?

The InChIKey is DCTLJUSVWKPJCT-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-17-13-25(34)39-23-14-20(11-12-21(17)23)31-27(36)22(15-24(33)38-16-19-9-7-6-8-10-19)32-26(35)18(2)30-28(37)40-29(3,4)5/h6-14,18,22H,15-16H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)/t18-,22-/m0/s1.

What are the key properties of benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate?

benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate has a molecular weight of 551.60 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10325289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).