[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C21H29N3O5S — CID 87508645

About [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87508645) has the molecular formula C21H29N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 87508645
• Molecular Formula: C21H29N3O5S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.20
• IUPAC Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: [2H]C([2H])(C(C)C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C21H29N3O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22)9-11-18)14-20(25)19(23-21(26)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,23,25H,12-14,22H2,1-2H3,(H,26,27)/t19-,20+/m0/s1/i13D2
• InChIKey: AHDUVPQPGGNRDS-CTPADUAMSA-N
• XLogP: 2.16
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87508645) is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is [2H]C([2H])(C(C)C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is AHDUVPQPGGNRDS-CTPADUAMSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22)9-11-18)14-20(25)19(23-21(26)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,23,25H,12-14,22H2,1-2H3,(H,26,27)/t19-,20+/m0/s1/i13D2.

What are the key properties of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 437.56 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87508645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).