[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C24H30N2O5 — CID 162403873

IUPAC[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C(=O)ON(Cc1ccccc1)C(=O)Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-18(25(5)23(29)30-24(2,3)4)22(28)31-26(17-20-14-10-7-11-15-20)21(27)16-19-12-8-6-9-13-19/h6-15,18H,16-17H2,1-5H3
InChIKeyHFZJNQODZHNKRW-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.97
Rot. Bonds6

About [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 162403873) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID162403873
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C(=O)ON(Cc1ccccc1)C(=O)Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-18(25(5)23(29)30-24(2,3)4)22(28)31-26(17-20-14-10-7-11-15-20)21(27)16-19-12-8-6-9-13-19/h6-15,18H,16-17H2,1-5H3
InChIKeyHFZJNQODZHNKRW-UHFFFAOYSA-N
XLogP3.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175075361
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126

Frequently Asked Questions

What is the IUPAC name of [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 162403873) is [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C(=O)ON(Cc1ccccc1)C(=O)Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is HFZJNQODZHNKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-18(25(5)23(29)30-24(2,3)4)22(28)31-26(17-20-14-10-7-11-15-20)21(27)16-19-12-8-6-9-13-19/h6-15,18H,16-17H2,1-5H3.
What are the key properties of [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 426.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 162403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).