(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid

C20H31N3O6 — CID 90124086

IUPAC(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CCCN1C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C9H11NO2.C6H11NO2.C5H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-7(5)6(8)9;7-5(8)4-2-1-3-6-4/h1-5,8H,6,10H2,(H,11,12);5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8)/t8-;5-;4-/m010/s1
InChIKeyKXGCUJBKWDZJKO-ZIZAYJHDSA-N
MW409.48 g/mol
LogP1.61
Rot. Bonds4

About (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 90124086) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID90124086
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CCCN1C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C9H11NO2.C6H11NO2.C5H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-7(5)6(8)9;7-5(8)4-2-1-3-6-4/h1-5,8H,6,10H2,(H,11,12);5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8)/t8-;5-;4-/m010/s1
InChIKeyKXGCUJBKWDZJKO-ZIZAYJHDSA-N
XLogP1.61
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860
2-aminoacetic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 160916856
(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-2,5-diaminopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 159928961
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
CID 175474785
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 139030463
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
(2S)-2-amino-3-phenylpropanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 159230149
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70192000
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 90124086) is (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid is C[C@@H]1CCCN1C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is KXGCUJBKWDZJKO-ZIZAYJHDSA-N. The full InChI is InChI=1S/C9H11NO2.C6H11NO2.C5H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-7(5)6(8)9;7-5(8)4-2-1-3-6-4/h1-5,8H,6,10H2,(H,11,12);5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8)/t8-;5-;4-/m010/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90124086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).