(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

C15H18N4O5 — CID 86289070

IUPAC(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@H](C(=O)O)[C@@H](c1ccc(O)cc1)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyATOXYGBPFCBKCE-RWMBFGLXSA-N
MW334.33 g/mol
LogP-0.46
Rot. Bonds7

About (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 86289070) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID86289070
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@H](C(=O)O)[C@@H](c1ccc(O)cc1)n1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyATOXYGBPFCBKCE-RWMBFGLXSA-N
XLogP-0.46
TPSA164.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(2S)-2-amino-3-(3-thiophen-2-ylimidazol-4-yl)propanoic acid
CID 69076731
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (CID 86289070) is (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is N[C@H](C(=O)O)[C@@H](c1ccc(O)cc1)n1cncc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ATOXYGBPFCBKCE-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
(2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 334.33 g/mol, XLogP of -0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[5-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 86289070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).