(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid

C15H20N2O6 — CID 14771981

IUPAC(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)N2C[C@@H](O)[C@@H](O)C2)C(=O)O)cc1
InChIInChI=1S/C15H20N2O6/c1-23-10-4-2-9(3-5-10)6-11(14(20)21)16-15(22)17-7-12(18)13(19)8-17/h2-5,11-13,18-19H,6-8H2,1H3,(H,16,22)(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyDUOZAVPTMGAINA-RWMBFGLXSA-N
MW324.33 g/mol
LogP-0.56
Rot. Bonds5

About (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 14771981) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID14771981
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)N2C[C@@H](O)[C@@H](O)C2)C(=O)O)cc1
InChIInChI=1S/C15H20N2O6/c1-23-10-4-2-9(3-5-10)6-11(14(20)21)16-15(22)17-7-12(18)13(19)8-17/h2-5,11-13,18-19H,6-8H2,1H3,(H,16,22)(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyDUOZAVPTMGAINA-RWMBFGLXSA-N
XLogP-0.56
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2S)-2-[(3-cyanoazetidine-1-carbonyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 166290421
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455337
(2R)-5-amino-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 14771981) is (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)N2C[C@@H](O)[C@@H](O)C2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is DUOZAVPTMGAINA-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-23-10-4-2-9(3-5-10)6-11(14(20)21)16-15(22)17-7-12(18)13(19)8-17/h2-5,11-13,18-19H,6-8H2,1H3,(H,16,22)(H,20,21)/t11-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 324.33 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 14771981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).