(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C16H20N2O6 — CID 69040594

IUPAC(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-9(19)18-8-12(21)7-14(18)15(22)17-13(16(23)24)6-10-2-4-11(20)5-3-10/h2-5,12-14,20-21H,6-8H2,1H3,(H,17,22)(H,23,24)/t12?,13-,14-/m0/s1
InChIKeyAKXJWIIVBXRXOU-TTZKSVMKSA-N
MW336.34 g/mol
LogP-0.51
Rot. Bonds5

About (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 69040594) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID69040594
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-9(19)18-8-12(21)7-14(18)15(22)17-13(16(23)24)6-10-2-4-11(20)5-3-10/h2-5,12-14,20-21H,6-8H2,1H3,(H,17,22)(H,23,24)/t12?,13-,14-/m0/s1
InChIKeyAKXJWIIVBXRXOU-TTZKSVMKSA-N
XLogP-0.51
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375014
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 142058684
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 69042765
2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131
(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175729867
(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 10209417
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861573
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82897866
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 69040594) is (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is AKXJWIIVBXRXOU-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-9(19)18-8-12(21)7-14(18)15(22)17-13(16(23)24)6-10-2-4-11(20)5-3-10/h2-5,12-14,20-21H,6-8H2,1H3,(H,17,22)(H,23,24)/t12?,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 336.34 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 69040594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).