(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C18H21N3O5S — CID 20582824

IUPAC(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O5S/c1-13-5-7-15(8-6-13)27(25,26)21(2)12-17(22)20-16(18(23)24)10-14-4-3-9-19-11-14/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyFZGCXRYAWDDTGC-INIZCTEOSA-N
MW391.45 g/mol
LogP0.82
Rot. Bonds8

About (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 20582824) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID20582824
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C18H21N3O5S/c1-13-5-7-15(8-6-13)27(25,26)21(2)12-17(22)20-16(18(23)24)10-14-4-3-9-19-11-14/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyFZGCXRYAWDDTGC-INIZCTEOSA-N
XLogP0.82
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 18386245
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007
methyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-2-ylpropanoate
CID 18539908
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46463730
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 20582824) is (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is FZGCXRYAWDDTGC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-5-7-15(8-6-13)27(25,26)21(2)12-17(22)20-16(18(23)24)10-14-4-3-9-19-11-14/h3-9,11,16H,10,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 391.45 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 20582824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).