(2-amino-3-phenylpropanoyl) 2-chlorobenzoate

C16H14ClNO3 — CID 150285747

IUPAC(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
SMILESNC(Cc1ccccc1)C(=O)OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO3/c17-13-9-5-4-8-12(13)15(19)21-16(20)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2
InChIKeyGGNSBXUYTHZEKH-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.59
Rot. Bonds4

About (2-amino-3-phenylpropanoyl) 2-chlorobenzoate

(2-amino-3-phenylpropanoyl) 2-chlorobenzoate (PubChem CID 150285747) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (2-amino-3-phenylpropanoyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
PubChem CID150285747
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
SMILESNC(Cc1ccccc1)C(=O)OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO3/c17-13-9-5-4-8-12(13)15(19)21-16(20)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2
InChIKeyGGNSBXUYTHZEKH-UHFFFAOYSA-N
XLogP2.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175525029
CID 175525029
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-phenylpropanoyl) 2-chlorobenzoate?
The IUPAC name of (2-amino-3-phenylpropanoyl) 2-chlorobenzoate (CID 150285747) is (2-amino-3-phenylpropanoyl) 2-chlorobenzoate.
What is the SMILES notation for (2-amino-3-phenylpropanoyl) 2-chlorobenzoate?
The canonical SMILES for (2-amino-3-phenylpropanoyl) 2-chlorobenzoate is NC(Cc1ccccc1)C(=O)OC(=O)c1ccccc1Cl.
What is the InChIKey of (2-amino-3-phenylpropanoyl) 2-chlorobenzoate?
The InChIKey is GGNSBXUYTHZEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-9-5-4-8-12(13)15(19)21-16(20)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2.
What are the key properties of (2-amino-3-phenylpropanoyl) 2-chlorobenzoate?
(2-amino-3-phenylpropanoyl) 2-chlorobenzoate has a molecular weight of 303.75 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-phenylpropanoyl) 2-chlorobenzoate is sourced from PubChem (CID 150285747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).