(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid

C28H29N3O6S — CID 71734107

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29N3O6S/c1-18(2)17-37-22-11-7-19(8-12-22)27(32)30-21-9-13-23(14-10-21)38(35,36)31-26(28(33)34)15-20-16-29-25-6-4-3-5-24(20)25/h3-14,16,18,26,29,31H,15,17H2,1-2H3,(H,30,32)(H,33,34)/t26-/m1/s1
InChIKeyXCZGTSRWCUGQHZ-AREMUKBSSA-N
MW535.62 g/mol
LogP4.43
Rot. Bonds11

About (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 71734107) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
PubChem CID71734107
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29N3O6S/c1-18(2)17-37-22-11-7-19(8-12-22)27(32)30-21-9-13-23(14-10-21)38(35,36)31-26(28(33)34)15-20-16-29-25-6-4-3-5-24(20)25/h3-14,16,18,26,29,31H,15,17H2,1-2H3,(H,30,32)(H,33,34)/t26-/m1/s1
InChIKeyXCZGTSRWCUGQHZ-AREMUKBSSA-N
XLogP4.43
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-756568
CID 9805998
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
(R)-3-(1H-Indol-3-yl)-2-[4-(4-methoxy-phenylethynyl)-benzenesulfonylamino]-propionic acid
CID 10624346
(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57399258
N-(4-methoxybenzoyl)tryptophan
CID 2787197
Anthranilic acid deriv., 25
CID 25263379
Anthranilic acid deriv., 28
CID 25263382
(S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl-ethoxy)-1H-indole-2-carbonyl]-amino}-propionic acid
CID 15838053
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
CID 71734104
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
CID 71734106
(R)-2-(4-Benzoylamino-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 10576058
(R)-3-(1H-Indol-3-yl)-2-(4-phenoxy-benzenesulfonylamino)-propionic acid
CID 10599048

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid (CID 71734107) is (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid is CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is XCZGTSRWCUGQHZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-18(2)17-37-22-11-7-19(8-12-22)27(32)30-21-9-13-23(14-10-21)38(35,36)31-26(28(33)34)15-20-16-29-25-6-4-3-5-24(20)25/h3-14,16,18,26,29,31H,15,17H2,1-2H3,(H,30,32)(H,33,34)/t26-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 535.62 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).