(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate

C14H18N2O4 — CID 11902950

IUPAC(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyVNYDHJARLHNEGA-RYUDHWBXSA-N
MW278.31 g/mol
LogP-1.71
Rot. Bonds4

About (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11902950) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID11902950
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyVNYDHJARLHNEGA-RYUDHWBXSA-N
XLogP-1.71
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-azaniumyl-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoate
CID 11937737
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 11902970
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175691249
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
CID 146026602
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 139642157
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 11902950) is (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate is [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VNYDHJARLHNEGA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of -1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11902950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).