(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid

C19H21N5O4 — CID 135127062

IUPAC(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid
SMILESCn1cnc(-c2cccc3ccc(C[C@H](N)C(=O)O)nc23)c1CC(N)C(=O)O
InChIInChI=1S/C19H21N5O4/c1-24-9-22-17(15(24)8-14(21)19(27)28)12-4-2-3-10-5-6-11(23-16(10)12)7-13(20)18(25)26/h2-6,9,13-14H,7-8,20-21H2,1H3,(H,25,26)(H,27,28)/t13-,14?/m0/s1
InChIKeyGGWSEDQINPZZAL-LSLKUGRBSA-N
MW383.41 g/mol
LogP0.54
Rot. Bonds7

About (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid

(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid (PubChem CID 135127062) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid
PubChem CID135127062
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid
SMILESCn1cnc(-c2cccc3ccc(C[C@H](N)C(=O)O)nc23)c1CC(N)C(=O)O
InChIInChI=1S/C19H21N5O4/c1-24-9-22-17(15(24)8-14(21)19(27)28)12-4-2-3-10-5-6-11(23-16(10)12)7-13(20)18(25)26/h2-6,9,13-14H,7-8,20-21H2,1H3,(H,25,26)(H,27,28)/t13-,14?/m0/s1
InChIKeyGGWSEDQINPZZAL-LSLKUGRBSA-N
XLogP0.54
TPSA157.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(8-hydroxyquinolin-2-yl)propanoic acid;ethane
CID 91253152
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-amino-3-(6-formyl-2-pyridinyl)propanoic acid
CID 55297066
3-(8-fluoroquinolin-2-yl)-2-methylpropanoic acid
CID 82243060
2-amino-3-(2-methylindazol-3-yl)propanoic acid
CID 83440834
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
(2S)-2-amino-3-[5-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]propanoic acid
CID 147892822
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 172529051
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
(2R)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
CID 92852983
2-amino-3-(1-ethyl-5-methylpyrazol-3-yl)propanoic acid
CID 19620649
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
CID 142768633

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid (CID 135127062) is (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid is Cn1cnc(-c2cccc3ccc(C[C@H](N)C(=O)O)nc23)c1CC(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid?
The InChIKey is GGWSEDQINPZZAL-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-24-9-22-17(15(24)8-14(21)19(27)28)12-4-2-3-10-5-6-11(23-16(10)12)7-13(20)18(25)26/h2-6,9,13-14H,7-8,20-21H2,1H3,(H,25,26)(H,27,28)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid?
(2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid has a molecular weight of 383.41 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[8-[5-(2-amino-2-carboxyethyl)-1-methylimidazol-4-yl]quinolin-2-yl]propanoic acid is sourced from PubChem (CID 135127062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).