(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C16H20N2O5 — CID 175691249

IUPAC(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10(19)17-13(9-11-4-6-12(20)7-5-11)15(21)18-8-2-3-14(18)16(22)23/h4-7,13-14,20H,2-3,8-9H2,1H3,(H,17,19)(H,22,23)/t13-,14+/m1/s1
InChIKeyQXRLQOZTYCZGKR-KGLIPLIRSA-N
MW320.34 g/mol
LogP0.51
Rot. Bonds5

About (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175691249) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175691249
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O5/c1-10(19)17-13(9-11-4-6-12(20)7-5-11)15(21)18-8-2-3-14(18)16(22)23/h4-7,13-14,20H,2-3,8-9H2,1H3,(H,17,19)(H,22,23)/t13-,14+/m1/s1
InChIKeyQXRLQOZTYCZGKR-KGLIPLIRSA-N
XLogP0.51
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719
(2R)-1-[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71419917
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18254859
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18301805
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11444215
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22652450

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 175691249) is (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QXRLQOZTYCZGKR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(19)17-13(9-11-4-6-12(20)7-5-11)15(21)18-8-2-3-14(18)16(22)23/h4-7,13-14,20H,2-3,8-9H2,1H3,(H,17,19)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175691249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).