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

C28H30N4O12S — CID 87653666

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

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 87653666) has the molecular formula C28H30N4O12S and a molecular weight of 646.63 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid
• PubChem CID: 87653666
• Molecular Formula: C28H30N4O12S
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.16
• IUPAC Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O12S/c1-17(2)14-30(45(40,41)21-8-10-26-27(13-21)43-16-42-26)15-24(33)22(29-28(34)35)11-18-3-6-20(7-4-18)44-25-9-5-19(31(36)37)12-23(25)32(38)39/h3-10,12-13,17,22,24,29,33H,11,14-16H2,1-2H3,(H,34,35)/t22-,24+/m0/s1
• InChIKey: HWGMYETULNZPGT-LADGPHEKSA-N
• XLogP: 3.91
• TPSA: 220.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid (CID 87653666) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is HWGMYETULNZPGT-LADGPHEKSA-N. The full InChI is InChI=1S/C28H30N4O12S/c1-17(2)14-30(45(40,41)21-8-10-26-27(13-21)43-16-42-26)15-24(33)22(29-28(34)35)11-18-3-6-20(7-4-18)44-25-9-5-19(31(36)37)12-23(25)32(38)39/h3-10,12-13,17,22,24,29,33H,11,14-16H2,1-2H3,(H,34,35)/t22-,24+/m0/s1.

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

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 646.63 g/mol, XLogP of 3.91, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 87653666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).