(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid

C13H20N2O3S — CID 104906339

IUPAC(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-7-15-8-4-5-11(15)12(16)14-10(13(17)18)6-9-19-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyCINMUVSHCBVJEV-SNVBAGLBSA-N
MW284.38 g/mol
LogP1.83
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 104906339) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID104906339
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cccc1C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-7-15-8-4-5-11(15)12(16)14-10(13(17)18)6-9-19-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyCINMUVSHCBVJEV-SNVBAGLBSA-N
XLogP1.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
3-hydroxy-2-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608626
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
(2S)-2-[[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126439368
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 107863497

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid (CID 104906339) is (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid is CCCn1cccc1C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is CINMUVSHCBVJEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-7-15-8-4-5-11(15)12(16)14-10(13(17)18)6-9-19-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104906339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).