(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid

C15H20N2O5 — CID 142677569

IUPAC(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)N2CCCC2CO)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-13(14(19)20)8-10-3-5-12(6-4-10)22-15(21)17-7-1-2-11(17)9-18/h3-6,11,13,18H,1-2,7-9,16H2,(H,19,20)/t11?,13-/m0/s1
InChIKeyAHVLLCQUDPISRR-YUZLPWPTSA-N
MW308.33 g/mol
LogP0.60
Rot. Bonds5

About (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid (PubChem CID 142677569) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid
PubChem CID142677569
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)N2CCCC2CO)cc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-13(14(19)20)8-10-3-5-12(6-4-10)22-15(21)17-7-1-2-11(17)9-18/h3-6,11,13,18H,1-2,7-9,16H2,(H,19,20)/t11?,13-/m0/s1
InChIKeyAHVLLCQUDPISRR-YUZLPWPTSA-N
XLogP0.60
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
(2R)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 146352445
(2S)-2-amino-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 141006168
phenyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 63765586
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
phenyl 2-(2-hydroxypropyl)pyrrolidine-1-carboxylate
CID 79546809
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid (CID 142677569) is (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid is N[C@@H](Cc1ccc(OC(=O)N2CCCC2CO)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is AHVLLCQUDPISRR-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H20N2O5/c16-13(14(19)20)8-10-3-5-12(6-4-10)22-15(21)17-7-1-2-11(17)9-18/h3-6,11,13,18H,1-2,7-9,16H2,(H,19,20)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 142677569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).