methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C17H26N2O4 — CID 93144441

IUPACmethyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN(C(C)=O)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C17H26N2O4/c1-8-9-19(13(5)20)12(4)16(21)14-10(2)15(17(22)23-7)18(6)11(14)3/h12H,8-9H2,1-7H3/t12-/m0/s1
InChIKeyHOKRYJPNNUDDBF-LBPRGKRZSA-N
MW322.41 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144441) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144441
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN(C(C)=O)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C17H26N2O4/c1-8-9-19(13(5)20)12(4)16(21)14-10(2)15(17(22)23-7)18(6)11(14)3/h12H,8-9H2,1-7H3/t12-/m0/s1
InChIKeyHOKRYJPNNUDDBF-LBPRGKRZSA-N
XLogP2.26
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 4-[2-[ethylcarbamoyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823544
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144626
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
ethyl 4-[2-[cyclobutanecarbonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676003
methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130139
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677596
methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144441) is methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCCN(C(C)=O)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is HOKRYJPNNUDDBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-8-9-19(13(5)20)12(4)16(21)14-10(2)15(17(22)23-7)18(6)11(14)3/h12H,8-9H2,1-7H3/t12-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).