N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester

C19H21NO4 — CID 34309

IUPACethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C19H21NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyXLLUIEKQXIOPDX-KRWDZBQOSA-N
MW327.40 g/mol
LogP3.70
Rot. Bonds9

About N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester (PubChem CID 34309) has the molecular formula C19H21NO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound NameN-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
PubChem CID34309
Molecular FormulaC19H21NO4
Molecular Weight327.40 g/mol
Exact Mass327.15
IUPAC Nameethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C19H21NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyXLLUIEKQXIOPDX-KRWDZBQOSA-N
XLogP3.70
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity387

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester?
The IUPAC name of N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester (CID 34309) is ethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester?
The canonical SMILES for N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester is CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2.
What is the InChIKey of N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester?
The InChIKey is XLLUIEKQXIOPDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester?
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester has a molecular weight of 327.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester is sourced from PubChem (CID 34309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).