(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid

C23H25N3O6 — CID 67870089

IUPAC(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)NN(C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H25N3O6/c1-15(27)25-13-5-8-19(25)21(29)24-26(22(30)17-6-3-2-4-7-17)20(23(31)32)14-16-9-11-18(28)12-10-16/h2-4,6-7,9-12,19-20,28H,5,8,13-14H2,1H3,(H,24,29)(H,31,32)/t19-,20-/m0/s1
InChIKeyUUXXWZNLOOQVHY-PMACEKPBSA-N
MW439.47 g/mol
LogP1.57
Rot. Bonds6

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

(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 67870089) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID67870089
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)NN(C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H25N3O6/c1-15(27)25-13-5-8-19(25)21(29)24-26(22(30)17-6-3-2-4-7-17)20(23(31)32)14-16-9-11-18(28)12-10-16/h2-4,6-7,9-12,19-20,28H,5,8,13-14H2,1H3,(H,24,29)(H,31,32)/t19-,20-/m0/s1
InChIKeyUUXXWZNLOOQVHY-PMACEKPBSA-N
XLogP1.57
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-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

1-acetyl-N-[1-[[3-(4-hydroxyphenyl)-1-oxo-1-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 142731502
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 139035701
acetic acid;(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 70554220
1-acetyl-N-[1-[2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 20841867
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18490610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 67870089) is (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)N1CCC[C@H]1C(=O)NN(C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is UUXXWZNLOOQVHY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15(27)25-13-5-8-19(25)21(29)24-26(22(30)17-6-3-2-4-7-17)20(23(31)32)14-16-9-11-18(28)12-10-16/h2-4,6-7,9-12,19-20,28H,5,8,13-14H2,1H3,(H,24,29)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-benzoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 67870089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).