methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride

C16H23ClN2O4 — CID 70062434

IUPACmethyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-22-16(21)14(19)13(10-11-6-3-2-4-7-11)18-15(20)12-8-5-9-17-12;/h2-4,6-7,12-14,17,19H,5,8-10H2,1H3,(H,18,20);1H/t12-,13?,14?;/m0./s1
InChIKeyPHLLTFOJEBOHTD-NEWLCSRUSA-N
MW342.82 g/mol
LogP0.42
Rot. Bonds6

About methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride

methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride (PubChem CID 70062434) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
PubChem CID70062434
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Namemethyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-22-16(21)14(19)13(10-11-6-3-2-4-7-11)18-15(20)12-8-5-9-17-12;/h2-4,6-7,12-14,17,19H,5,8-10H2,1H3,(H,18,20);1H/t12-,13?,14?;/m0./s1
InChIKeyPHLLTFOJEBOHTD-NEWLCSRUSA-N
XLogP0.42
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 107860896
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
CID 20669273
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride?
The IUPAC name of methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride (CID 70062434) is methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride?
The canonical SMILES for methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride is COC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride?
The InChIKey is PHLLTFOJEBOHTD-NEWLCSRUSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-22-16(21)14(19)13(10-11-6-3-2-4-7-11)18-15(20)12-8-5-9-17-12;/h2-4,6-7,12-14,17,19H,5,8-10H2,1H3,(H,18,20);1H/t12-,13?,14?;/m0./s1.
What are the key properties of methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride?
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 70062434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).