(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C19H25N3O5S — CID 139424709

IUPAC(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCc1c[nH]c(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c1
InChIInChI=1S/C19H25N3O5S/c1-5-14-8-15(20-9-14)18(23)21-10-16(19(24)25)22-28(26,27)17-12(3)6-11(2)7-13(17)4/h6-9,16,20,22H,5,10H2,1-4H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyDQTYLZLNOAJOMO-INIZCTEOSA-N
MW407.49 g/mol
LogP1.66
Rot. Bonds8

About (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 139424709) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID139424709
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCc1c[nH]c(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c1
InChIInChI=1S/C19H25N3O5S/c1-5-14-8-15(20-9-14)18(23)21-10-16(19(24)25)22-28(26,27)17-12(3)6-11(2)7-13(17)4/h6-9,16,20,22H,5,10H2,1-4H3,(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyDQTYLZLNOAJOMO-INIZCTEOSA-N
XLogP1.66
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45267547
4-ethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 142183525
(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45268343
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11799328
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 18330164
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 10529317
(2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 20638429
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 54503019

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 139424709) is (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CCc1c[nH]c(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c1.
What is the InChIKey of (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is DQTYLZLNOAJOMO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-14-8-15(20-9-14)18(23)21-10-16(19(24)25)22-28(26,27)17-12(3)6-11(2)7-13(17)4/h6-9,16,20,22H,5,10H2,1-4H3,(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 407.49 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 139424709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).