benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate

C20H21NO3 — CID 45139927

IUPACbenzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate
SMILESC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-9-19(22)21-18(14-16-10-5-3-6-11-16)20(23)24-15-17-12-7-4-8-13-17/h2-13,18H,14-15H2,1H3,(H,21,22)/b9-2+/t18-/m0/s1
InChIKeyRDJRWJYHBSWOGB-UHIOCVRCSA-N
MW323.39 g/mol
LogP3.03
Rot. Bonds7

About benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 45139927) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate
PubChem CID45139927
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebenzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate
SMILESC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-2-9-19(22)21-18(14-16-10-5-3-6-11-16)20(23)24-15-17-12-7-4-8-13-17/h2-13,18H,14-15H2,1H3,(H,21,22)/b9-2+/t18-/m0/s1
InChIKeyRDJRWJYHBSWOGB-UHIOCVRCSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate (CID 45139927) is benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate is C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is RDJRWJYHBSWOGB-UHIOCVRCSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-9-19(22)21-18(14-16-10-5-3-6-11-16)20(23)24-15-17-12-7-4-8-13-17/h2-13,18H,14-15H2,1H3,(H,21,22)/b9-2+/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 323.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 45139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).