(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid

C25H37N3O5S — CID 58613162

IUPAC(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(NCCCC[C@@](N)(CO)C(=O)O)cc2)cc1
InChIInChI=1S/C25H37N3O5S/c1-18(2)34(32,33)28-16-19(3)20-6-8-21(9-7-20)22-10-12-23(13-11-22)27-15-5-4-14-25(26,17-29)24(30)31/h6-13,18-19,27-29H,4-5,14-17,26H2,1-3H3,(H,30,31)/t19?,25-/m1/s1
InChIKeyYLIFTQQJASEULB-OPEAARRCSA-N
MW491.65 g/mol
LogP3.14
Rot. Bonds14

About (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid

(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid (PubChem CID 58613162) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid
PubChem CID58613162
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(NCCCC[C@@](N)(CO)C(=O)O)cc2)cc1
InChIInChI=1S/C25H37N3O5S/c1-18(2)34(32,33)28-16-19(3)20-6-8-21(9-7-20)22-10-12-23(13-11-22)27-15-5-4-14-25(26,17-29)24(30)31/h6-13,18-19,27-29H,4-5,14-17,26H2,1-3H3,(H,30,31)/t19?,25-/m1/s1
InChIKeyYLIFTQQJASEULB-OPEAARRCSA-N
XLogP3.14
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid?
The IUPAC name of (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid (CID 58613162) is (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid?
The canonical SMILES for (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid is CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(NCCCC[C@@](N)(CO)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid?
The InChIKey is YLIFTQQJASEULB-OPEAARRCSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-18(2)34(32,33)28-16-19(3)20-6-8-21(9-7-20)22-10-12-23(13-11-22)27-15-5-4-14-25(26,17-29)24(30)31/h6-13,18-19,27-29H,4-5,14-17,26H2,1-3H3,(H,30,31)/t19?,25-/m1/s1.
What are the key properties of (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid?
(2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid has a molecular weight of 491.65 g/mol, XLogP of 3.14, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(hydroxymethyl)-6-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]anilino]hexanoic acid is sourced from PubChem (CID 58613162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).