ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate

C21H24N2O5 — CID 142652704

IUPACethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N(N)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-2-27-20(25)13-18(17-11-7-4-8-12-17)23(22)19(24)14-21(26)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15,22H2,1H3
InChIKeyOCAVZFBIOBCOCC-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.52
Rot. Bonds9

About ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate

ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate (PubChem CID 142652704) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate
PubChem CID142652704
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N(N)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-2-27-20(25)13-18(17-11-7-4-8-12-17)23(22)19(24)14-21(26)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15,22H2,1H3
InChIKeyOCAVZFBIOBCOCC-UHFFFAOYSA-N
XLogP2.52
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
benzyl 3,4-dimethylhexanoate
CID 123356915
diethyl 3-phenylmethoxypentanedioate
CID 73212048
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate (CID 142652704) is ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N(N)C(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate?
The InChIKey is OCAVZFBIOBCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-27-20(25)13-18(17-11-7-4-8-12-17)23(22)19(24)14-21(26)28-15-16-9-5-3-6-10-16/h3-12,18H,2,13-15,22H2,1H3.
What are the key properties of ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate?
ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate has a molecular weight of 384.43 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[amino-(3-oxo-3-phenylmethoxypropanoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 142652704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).