(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

C21H23ClN2O5 — CID 45264210

IUPAC(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIInChI=1S/C21H22N2O5.ClH/c24-19(25)13-23-18-9-5-4-8-15(18)12-17(20(23)26)22-16(21(27)28)11-10-14-6-2-1-3-7-14;/h1-9,16-17,22H,10-13H2,(H,24,25)(H,27,28);1H/t16-,17-;/m0./s1
InChIKeyLYYPWASZNFYNPC-QJHJCNPRSA-N
MW418.88 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 45264210) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID45264210
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIInChI=1S/C21H22N2O5.ClH/c24-19(25)13-23-18-9-5-4-8-15(18)12-17(20(23)26)22-16(21(27)28)11-10-14-6-2-1-3-7-14;/h1-9,16-17,22H,10-13H2,(H,24,25)(H,27,28);1H/t16-,17-;/m0./s1
InChIKeyLYYPWASZNFYNPC-QJHJCNPRSA-N
XLogP2.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 45264210) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21.
What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is LYYPWASZNFYNPC-QJHJCNPRSA-N. The full InChI is InChI=1S/C21H22N2O5.ClH/c24-19(25)13-23-18-9-5-4-8-15(18)12-17(20(23)26)22-16(21(27)28)11-10-14-6-2-1-3-7-14;/h1-9,16-17,22H,10-13H2,(H,24,25)(H,27,28);1H/t16-,17-;/m0./s1.
What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 418.88 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 45264210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).