[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate

C15H24N2O5 — CID 139052718

IUPAC[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C1CC[C@@H](C(=O)[O-])N1
InChIInChI=1S/C10H15NO.C5H7NO3.H2O/c1-8(11-2)10(12)9-6-4-3-5-7-9;7-4-2-1-3(6-4)5(8)9;/h3-8,10-12H,1-2H3;3H,1-2H2,(H,6,7)(H,8,9);1H2/t8-,10-;3-;/m10./s1
InChIKeyCCMQZUZKBBRDRZ-YHINHVJCSA-N
MW312.37 g/mol
LogP-2.51
Rot. Bonds4

About [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate

[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate (PubChem CID 139052718) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate
PubChem CID139052718
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C1CC[C@@H](C(=O)[O-])N1
InChIInChI=1S/C10H15NO.C5H7NO3.H2O/c1-8(11-2)10(12)9-6-4-3-5-7-9;7-4-2-1-3(6-4)5(8)9;/h3-8,10-12H,1-2H3;3H,1-2H2,(H,6,7)(H,8,9);1H2/t8-,10-;3-;/m10./s1
InChIKeyCCMQZUZKBBRDRZ-YHINHVJCSA-N
XLogP-2.51
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate with MolForge

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Related Compounds

Z-Ala Prolinal
CID 5388928
2-(((Benzyloxy)carbonyl)amino)-4-carbamoylbutanoic acid
CID 302426
L-Glutamine, N2-[(phenylmethoxy)carbonyl]-
CID 75855
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
CID 78225172
D-erythro-MAPP
CID 124735
(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
Glycine, N-(N-L-gamma-glutamyl-S-(2-hydroxy-2-phenylethyl)-L-cysteinyl)-, (R)-
CID 157619
2-({1-[Benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)pentanedioic acid
CID 3136528
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-pyrrolidine-2-carboxylic acid
CID 13937817
2-Benzyloxycarbonylamino-4-(carboxymethyl-cyclopentyl-carbamoyl)-butyric acid
CID 13937819

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate?
The IUPAC name of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate (CID 139052718) is [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate?
The canonical SMILES for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate is C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C1CC[C@@H](C(=O)[O-])N1.
What is the InChIKey of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate?
The InChIKey is CCMQZUZKBBRDRZ-YHINHVJCSA-N. The full InChI is InChI=1S/C10H15NO.C5H7NO3.H2O/c1-8(11-2)10(12)9-6-4-3-5-7-9;7-4-2-1-3(6-4)5(8)9;/h3-8,10-12H,1-2H3;3H,1-2H2,(H,6,7)(H,8,9);1H2/t8-,10-;3-;/m10./s1.
What are the key properties of [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate?
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate has a molecular weight of 312.37 g/mol, XLogP of -2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;(2S)-5-oxopyrrolidine-2-carboxylate;hydrate is sourced from PubChem (CID 139052718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).