CID 175525029

C18H20BN2O3 — CID 175525029

IUPAC—
SMILESNC(Cc1ccccc1)C(=O)OC(=O)C(N)Cc1ccccc1.[B]
InChIInChI=1S/C18H20N2O3.B/c19-15(11-13-7-3-1-4-8-13)17(21)23-18(22)16(20)12-14-9-5-2-6-10-14;/h1-10,15-16H,11-12,19-20H2;
InChIKeyRZWXEIGEZREZMD-UHFFFAOYSA-N
MW323.18 g/mol
LogP0.82
Rot. Bonds6

About CID 175525029

CID 175525029 (PubChem CID 175525029) has the molecular formula C18H20BN2O3 and a molecular weight of 323.18 g/mol.

Molecular Properties

Compound NameCID 175525029
PubChem CID175525029
Molecular FormulaC18H20BN2O3
Molecular Weight323.18 g/mol
Exact Mass323.16
IUPAC Name—
SMILESNC(Cc1ccccc1)C(=O)OC(=O)C(N)Cc1ccccc1.[B]
InChIInChI=1S/C18H20N2O3.B/c19-15(11-13-7-3-1-4-8-13)17(21)23-18(22)16(20)12-14-9-5-2-6-10-14;/h1-10,15-16H,11-12,19-20H2;
InChIKeyRZWXEIGEZREZMD-UHFFFAOYSA-N
XLogP0.82
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-amino-3-phenylpropanoate;dihydrochloride
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(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
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2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
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[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
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ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
dichloromethyl (2S)-2-amino-3-phenylpropanoate
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(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
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Frequently Asked Questions

What is the IUPAC name of CID 175525029?
The IUPAC name of CID 175525029 (CID 175525029) is not available.
What is the SMILES notation for CID 175525029?
The canonical SMILES for CID 175525029 is NC(Cc1ccccc1)C(=O)OC(=O)C(N)Cc1ccccc1.[B].
What is the InChIKey of CID 175525029?
The InChIKey is RZWXEIGEZREZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.B/c19-15(11-13-7-3-1-4-8-13)17(21)23-18(22)16(20)12-14-9-5-2-6-10-14;/h1-10,15-16H,11-12,19-20H2;.
What are the key properties of CID 175525029?
CID 175525029 has a molecular weight of 323.18 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175525029 is sourced from PubChem (CID 175525029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).