[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid

C26H37N3O8S — CID 69013535

About [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid

[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 69013535) has the molecular formula C26H37N3O8S and a molecular weight of 551.66 g/mol. Its IUPAC name is [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid
• PubChem CID: 69013535
• Molecular Formula: C26H37N3O8S
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.23
• IUPAC Name: [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@H](O)[C@H](Cc1ccc(OCCCCN)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H37N3O8S/c1-18(2)15-29(38(33,34)21-9-10-24-25(14-21)37-17-36-24)16-23(30)22(28-26(31)32)13-19-5-7-20(8-6-19)35-12-4-3-11-27/h5-10,14,18,22-23,28,30H,3-4,11-13,15-17,27H2,1-2H3,(H,31,32)/t22-,23-/m0/s1
• InChIKey: XLQPXMBLIBPTQH-GOTSBHOMSA-N
• XLogP: 2.42
• TPSA: 160.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid (CID 69013535) is [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid is CC(C)CN(C[C@H](O)[C@H](Cc1ccc(OCCCCN)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid?

The InChIKey is XLQPXMBLIBPTQH-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H37N3O8S/c1-18(2)15-29(38(33,34)21-9-10-24-25(14-21)37-17-36-24)16-23(30)22(28-26(31)32)13-19-5-7-20(8-6-19)35-12-4-3-11-27/h5-10,14,18,22-23,28,30H,3-4,11-13,15-17,27H2,1-2H3,(H,31,32)/t22-,23-/m0/s1.

What are the key properties of [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid?

[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 551.66 g/mol, XLogP of 2.42, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 69013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).