methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate

C25H25N3O5S — CID 102237488

IUPACmethyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C=C(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H25N3O5S/c1-16-7-9-19(10-8-16)34(31,32)20-11-18(25(30)33-2)14-28(15-20)24(29)22(26)12-17-13-27-23-6-4-3-5-21(17)23/h3-10,13-15,22,27H,11-12,26H2,1-2H3/t22-/m0/s1
InChIKeyDWHZGNNSOIBZNP-QFIPXVFZSA-N
MW479.56 g/mol
LogP2.95
Rot. Bonds6

About methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate

methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate (PubChem CID 102237488) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate
PubChem CID102237488
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Namemethyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C=C(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H25N3O5S/c1-16-7-9-19(10-8-16)34(31,32)20-11-18(25(30)33-2)14-28(15-20)24(29)22(26)12-17-13-27-23-6-4-3-5-21(17)23/h3-10,13-15,22,27H,11-12,26H2,1-2H3/t22-/m0/s1
InChIKeyDWHZGNNSOIBZNP-QFIPXVFZSA-N
XLogP2.95
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
CID 86742160
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 22691580
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate (CID 102237488) is methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate is COC(=O)C1=CN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C=C(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate?
The InChIKey is DWHZGNNSOIBZNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-16-7-9-19(10-8-16)34(31,32)20-11-18(25(30)33-2)14-28(15-20)24(29)22(26)12-17-13-27-23-6-4-3-5-21(17)23/h3-10,13-15,22,27H,11-12,26H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate?
methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 102237488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).