ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

C19H24N2O5 — CID 127027776

IUPACethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C19H24N2O5/c1-4-25-19(24)14-10-21(17(22)15(20)12(2)3)18(23)16(14)26-11-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11,20H2,1-3H3/t15-/m0/s1
InChIKeyGGXXSISTFKIQPC-HNNXBMFYSA-N
MW360.41 g/mol
LogP1.37
Rot. Bonds7

About ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (PubChem CID 127027776) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
PubChem CID127027776
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nameethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@@H](N)C(C)C)C1
InChIInChI=1S/C19H24N2O5/c1-4-25-19(24)14-10-21(17(22)15(20)12(2)3)18(23)16(14)26-11-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11,20H2,1-3H3/t15-/m0/s1
InChIKeyGGXXSISTFKIQPC-HNNXBMFYSA-N
XLogP1.37
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetate
CID 4432220
Benzyl N-[(1S)-3-methyl-1-[(4-oxooxolan-3-yl)carbamoyl]butyl]carbamate
CID 10593841
3-Methyl-2-(phenylmethoxycarbonylamino)butanoic acid [2-oxo-2-(1-piperidinyl)ethyl] ester
CID 2999218
(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-10-(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
CID 10841538
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-pentanoic acid ethyl ester
CID 23240732
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-pentanoic acid methyl ester
CID 44343847
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-pentanoic acid butyl ester
CID 44344051
(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]pentanamide;2,2,2-trifluoroacetic acid
CID 145948268
(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(E,2S)-5-oxo-5-[(2S)-5-oxo-3-phenylmethoxy-2-propan-2-yl-2H-pyrrol-1-yl]pent-3-en-2-yl]pentanamide;2,2,2-trifluoroacetic acid
CID 145948270
benzyl N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 145983425
benzyl N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 145990809
tert-butyl N-[(benzyloxy)carbonyl]valylglycinate
CID 2884071

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (CID 127027776) is ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@@H](N)C(C)C)C1.
What is the InChIKey of ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The InChIKey is GGXXSISTFKIQPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-25-19(24)14-10-21(17(22)15(20)12(2)3)18(23)16(14)26-11-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11,20H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-amino-3-methylbutanoyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 127027776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).