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

C23H18N4O4 — CID 1420256

IUPAC(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/t20-/m0/s1
InChIKeyRWOMTKFEFCKWPY-FQEVSTJZSA-N
MW414.42 g/mol
LogP4.83
Rot. Bonds7

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

(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 1420256) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
PubChem CID1420256
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/t20-/m0/s1
InChIKeyRWOMTKFEFCKWPY-FQEVSTJZSA-N
XLogP4.83
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
CID 23735046
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
(2S)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 929491
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid (CID 1420256) is (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid is O=C(O)C[C@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1.
What is the InChIKey of (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is RWOMTKFEFCKWPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/t20-/m0/s1.
What are the key properties of (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid?
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 414.42 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 1420256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).