propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate

C23H30N2O4 — CID 87513533

IUPACpropan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate
SMILESCC(=O)ON(CCNC(Cc1ccccc1)C(=O)OC(C)C)Cc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-18(2)28-23(27)22(16-20-10-6-4-7-11-20)24-14-15-25(29-19(3)26)17-21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3
InChIKeyHZQFKLVRTJHMBZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.12
Rot. Bonds11

About propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate

propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate (PubChem CID 87513533) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate
PubChem CID87513533
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namepropan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate
SMILESCC(=O)ON(CCNC(Cc1ccccc1)C(=O)OC(C)C)Cc1ccccc1
InChIInChI=1S/C23H30N2O4/c1-18(2)28-23(27)22(16-20-10-6-4-7-11-20)24-14-15-25(29-19(3)26)17-21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3
InChIKeyHZQFKLVRTJHMBZ-UHFFFAOYSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate
CID 142000338
(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate (CID 87513533) is propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate is CC(=O)ON(CCNC(Cc1ccccc1)C(=O)OC(C)C)Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate?
The InChIKey is HZQFKLVRTJHMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-18(2)28-23(27)22(16-20-10-6-4-7-11-20)24-14-15-25(29-19(3)26)17-21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate?
propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate has a molecular weight of 398.50 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate is sourced from PubChem (CID 87513533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).