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

C17H18N2O3 — CID 110191319

IUPACmethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N
InChIInChI=1S/C17H18N2O3/c1-22-17(21)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)18/h2-10,15H,11,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHZVGUBDYHMPDKD-HNNXBMFYSA-N
MW298.34 g/mol
LogP1.78
Rot. Bonds5

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

methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate (PubChem CID 110191319) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
PubChem CID110191319
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N
InChIInChI=1S/C17H18N2O3/c1-22-17(21)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)18/h2-10,15H,11,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyHZVGUBDYHMPDKD-HNNXBMFYSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate (CID 110191319) is methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N.
What is the InChIKey of methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is HZVGUBDYHMPDKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-17(21)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)18/h2-10,15H,11,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 298.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 110191319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).