(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid

C23H18IN3O2 — CID 24829408

IUPAC(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(-c2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C23H18IN3O2/c24-17-11-12-19-18(14-17)22(27-21(25-19)16-9-5-2-6-10-16)26-20(23(28)29)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,28,29)(H,25,26,27)/t20-/m0/s1
InChIKeyRULPXTJQPWLCRM-FQEVSTJZSA-N
MW495.32 g/mol
LogP5.01
Rot. Bonds6

About (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 24829408) has the molecular formula C23H18IN3O2 and a molecular weight of 495.32 g/mol. Its IUPAC name is (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID24829408
Molecular FormulaC23H18IN3O2
Molecular Weight495.32 g/mol
Exact Mass495.04
IUPAC Name(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(-c2ccccc2)nc2ccc(I)cc12
InChIInChI=1S/C23H18IN3O2/c24-17-11-12-19-18(14-17)22(27-21(25-19)16-9-5-2-6-10-16)26-20(23(28)29)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,28,29)(H,25,26,27)/t20-/m0/s1
InChIKeyRULPXTJQPWLCRM-FQEVSTJZSA-N
XLogP5.01
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.32
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid (CID 24829408) is (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1nc(-c2ccccc2)nc2ccc(I)cc12.
What is the InChIKey of (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is RULPXTJQPWLCRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18IN3O2/c24-17-11-12-19-18(14-17)22(27-21(25-19)16-9-5-2-6-10-16)26-20(23(28)29)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,28,29)(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 495.32 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-iodo-2-phenylquinazolin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24829408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).