methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C19H27N3O5 — CID 88745757

IUPACmethyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)NO
InChIInChI=1S/C19H27N3O5/c1-13(18(24)22-12-6-9-16(22)19(25)27-2)20-15(17(23)21-26)11-10-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,20,26H,6,9-12H2,1-2H3,(H,21,23)/t13-,15?,16-/m0/s1
InChIKeyIWVBHWYDXUNHTM-VFDRBLODSA-N
MW377.44 g/mol
LogP0.64
Rot. Bonds8

About methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 88745757) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID88745757
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)NO
InChIInChI=1S/C19H27N3O5/c1-13(18(24)22-12-6-9-16(22)19(25)27-2)20-15(17(23)21-26)11-10-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,20,26H,6,9-12H2,1-2H3,(H,21,23)/t13-,15?,16-/m0/s1
InChIKeyIWVBHWYDXUNHTM-VFDRBLODSA-N
XLogP0.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964
4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70339463
(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
CID 159072036
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 162640981

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 88745757) is methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)NO.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is IWVBHWYDXUNHTM-VFDRBLODSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(18(24)22-12-6-9-16(22)19(25)27-2)20-15(17(23)21-26)11-10-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,20,26H,6,9-12H2,1-2H3,(H,21,23)/t13-,15?,16-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88745757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).