1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate

C15H20N2O6 — CID 23458827

IUPAC1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate
SMILESCc1cc(-n2cccc2C(=O)O)ccc1CC(N)C(=O)O.O.O
InChIInChI=1S/C15H16N2O4.2H2O/c1-9-7-11(17-6-2-3-13(17)15(20)21)5-4-10(9)8-12(16)14(18)19;;/h2-7,12H,8,16H2,1H3,(H,18,19)(H,20,21);2*1H2
InChIKeyUFWYBNVLSZGLHW-UHFFFAOYSA-N
MW324.33 g/mol
LogP-0.21
Rot. Bonds5

About 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate

1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate (PubChem CID 23458827) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate.

Molecular Properties

Compound Name1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate
PubChem CID23458827
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate
SMILESCc1cc(-n2cccc2C(=O)O)ccc1CC(N)C(=O)O.O.O
InChIInChI=1S/C15H16N2O4.2H2O/c1-9-7-11(17-6-2-3-13(17)15(20)21)5-4-10(9)8-12(16)14(18)19;;/h2-7,12H,8,16H2,1H3,(H,18,19)(H,20,21);2*1H2
InChIKeyUFWYBNVLSZGLHW-UHFFFAOYSA-N
XLogP-0.21
TPSA168.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
CID 123633145
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
(2S)-2-amino-3-[4-hydroxy-3-(2-methylpyrrol-1-yl)phenyl]propanoic acid
CID 57018440
3-amino-4-(4-chloro-2-methylphenyl)butan-2-one
CID 83639669
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
2-amino-3-(2-methoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 170880007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate?
The IUPAC name of 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate (CID 23458827) is 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate.
What is the SMILES notation for 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate?
The canonical SMILES for 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate is Cc1cc(-n2cccc2C(=O)O)ccc1CC(N)C(=O)O.O.O.
What is the InChIKey of 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate?
The InChIKey is UFWYBNVLSZGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4.2H2O/c1-9-7-11(17-6-2-3-13(17)15(20)21)5-4-10(9)8-12(16)14(18)19;;/h2-7,12H,8,16H2,1H3,(H,18,19)(H,20,21);2*1H2.
What are the key properties of 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate?
1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate has a molecular weight of 324.33 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-carboxyethyl)-3-methylphenyl]pyrrole-2-carboxylic acid;dihydrate is sourced from PubChem (CID 23458827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).