methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate

C19H19NO4 — CID 171389937

IUPACmethyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyKLOCVZYWJLNHFL-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.40
Rot. Bonds6

About methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 171389937) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate
PubChem CID171389937
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyKLOCVZYWJLNHFL-KRWDZBQOSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate (CID 171389937) is methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is KLOCVZYWJLNHFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 325.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-acetylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 171389937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).