ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate

C13H21N3O3 — CID 119342742

IUPACethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](N)C(C)C)cn1C
InChIInChI=1S/C13H21N3O3/c1-5-19-13(18)10-6-9(7-16(10)4)15-12(17)11(14)8(2)3/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyMBOKGGVPXXKLNJ-NSHDSACASA-N
MW267.33 g/mol
LogP1.12
Rot. Bonds5

About ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate

ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 119342742) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID119342742
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](N)C(C)C)cn1C
InChIInChI=1S/C13H21N3O3/c1-5-19-13(18)10-6-9(7-16(10)4)15-12(17)11(14)8(2)3/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyMBOKGGVPXXKLNJ-NSHDSACASA-N
XLogP1.12
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate (CID 119342742) is ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)[C@@H](N)C(C)C)cn1C.
What is the InChIKey of ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is MBOKGGVPXXKLNJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-19-13(18)10-6-9(7-16(10)4)15-12(17)11(14)8(2)3/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate?
ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-amino-3-methylbutanoyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 119342742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).