(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

C29H40N4O7S — CID 162420844

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (PubChem CID 162420844) has the molecular formula C29H40N4O7S and a molecular weight of 588.73 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
• PubChem CID: 162420844
• Molecular Formula: C29H40N4O7S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.26
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)/N=C(\N)Nc2ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C29H40N4O7S/c1-16-17(2)24(18(3)21-13-14-29(7,8)39-23(16)21)41(37,38)33-26(30)31-20-11-9-19(10-12-20)15-22(25(34)35)32-27(36)40-28(4,5)6/h9-12,22H,13-15H2,1-8H3,(H,32,36)(H,34,35)(H3,30,31,33)/t22-/m1/s1
• InChIKey: ZLDDTVFZJTYADC-JOCHJYFZSA-N
• XLogP: 4.35
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (CID 162420844) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is Cc1c(C)c(S(=O)(=O)/N=C(\N)Nc2ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The InChIKey is ZLDDTVFZJTYADC-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H40N4O7S/c1-16-17(2)24(18(3)21-13-14-29(7,8)39-23(16)21)41(37,38)33-26(30)31-20-11-9-19(10-12-20)15-22(25(34)35)32-27(36)40-28(4,5)6/h9-12,22H,13-15H2,1-8H3,(H,32,36)(H,34,35)(H3,30,31,33)/t22-/m1/s1.

What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid has a molecular weight of 588.73 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 162420844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).