(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid

C16H19N3O6S — CID 119372735

IUPAC(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H19N3O6S/c1-25-8-7-18-26(23,24)12-9-13(17-10-12)15(20)19-14(16(21)22)11-5-3-2-4-6-11/h2-6,9-10,14,17-18H,7-8H2,1H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyLMFRBFSNMHSFJO-AWEZNQCLSA-N
MW381.41 g/mol
LogP0.50
Rot. Bonds9

About (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 119372735) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID119372735
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H19N3O6S/c1-25-8-7-18-26(23,24)12-9-13(17-10-12)15(20)19-14(16(21)22)11-5-3-2-4-6-11/h2-6,9-10,14,17-18H,7-8H2,1H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyLMFRBFSNMHSFJO-AWEZNQCLSA-N
XLogP0.50
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
CID 119942974
4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 119357757
2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-methylamino]acetic acid
CID 119346707
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 28741778
3-(2-methoxyethylsulfamoyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 134045498
4-(2-methoxyethylsulfamoyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 120890345
(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324356
5-(4-methoxybutan-2-ylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367433
N-(2-amino-2-phenylethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119527433
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid (CID 119372735) is (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid is COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is LMFRBFSNMHSFJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-25-8-7-18-26(23,24)12-9-13(17-10-12)15(20)19-14(16(21)22)11-5-3-2-4-6-11/h2-6,9-10,14,17-18H,7-8H2,1H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 381.41 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119372735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).