(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid

C17H21N3O3 — CID 119360329

IUPAC(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3/c1-10(2)15(17(22)23)19-16(21)13-9-11(3)20(12(13)4)14-7-5-6-8-18-14/h5-10,15H,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyTVYULCCEPWLERI-HNNXBMFYSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds5

About (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119360329) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119360329
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)n1-c1ccccn1
InChIInChI=1S/C17H21N3O3/c1-10(2)15(17(22)23)19-16(21)13-9-11(3)20(12(13)4)14-7-5-6-8-18-14/h5-10,15H,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyTVYULCCEPWLERI-HNNXBMFYSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364267
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634896
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
2,5-dimethyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55838019
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634814
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxylate
CID 94828693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid (CID 119360329) is (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)n1-c1ccccn1.
What is the InChIKey of (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is TVYULCCEPWLERI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)15(17(22)23)19-16(21)13-9-11(3)20(12(13)4)14-7-5-6-8-18-14/h5-10,15H,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).