(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C12H20N4O5 — CID 68803057

IUPAC(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1cncc1C[C@H](N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C7H11N3O2.C5H9NO3/c1-10-4-9-3-5(10)2-6(8)7(11)12;7-3-1-4(5(8)9)6-2-3/h3-4,6H,2,8H2,1H3,(H,11,12);3-4,6-7H,1-2H2,(H,8,9)/t6-;3-,4+/m01/s1
InChIKeySMKDDIOEWHREPI-LOYMFDLESA-N
MW300.31 g/mol
LogP-1.83
Rot. Bonds4

About (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 68803057) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID68803057
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1cncc1C[C@H](N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C7H11N3O2.C5H9NO3/c1-10-4-9-3-5(10)2-6(8)7(11)12;7-3-1-4(5(8)9)6-2-3/h3-4,6H,2,8H2,1H3,(H,11,12);3-4,6-7H,1-2H2,(H,8,9)/t6-;3-,4+/m01/s1
InChIKeySMKDDIOEWHREPI-LOYMFDLESA-N
XLogP-1.83
TPSA150.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic 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)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(2S)-2-amino-3-phenylpropanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 159230149
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,6-diaminohexanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 174815997
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid;1H-pyrrole
CID 172843797
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
2-aminoacetic acid;2,5-diamino-5-oxopentanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 175565285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (CID 68803057) is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is Cn1cncc1C[C@H](N)C(=O)O.O=C(O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SMKDDIOEWHREPI-LOYMFDLESA-N. The full InChI is InChI=1S/C7H11N3O2.C5H9NO3/c1-10-4-9-3-5(10)2-6(8)7(11)12;7-3-1-4(5(8)9)6-2-3/h3-4,6H,2,8H2,1H3,(H,11,12);3-4,6-7H,1-2H2,(H,8,9)/t6-;3-,4+/m01/s1.
What are the key properties of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -1.83, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68803057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).