tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate

C25H40N2O4 — CID 174531024

IUPACtert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C(N)C1CCC(CN[C@H](C(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)30-22(28)20(26)18-14-12-17(13-15-18)16-27-21(19-10-8-7-9-11-19)23(29)31-25(4,5)6/h7-11,17-18,20-21,27H,12-16,26H2,1-6H3/t17?,18?,20?,21-/m0/s1
InChIKeyVNKFJLKZXCTGRA-QDDLRWIDSA-N
MW432.61 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate

tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate (PubChem CID 174531024) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
PubChem CID174531024
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nametert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C(N)C1CCC(CN[C@H](C(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)30-22(28)20(26)18-14-12-17(13-15-18)16-27-21(19-10-8-7-9-11-19)23(29)31-25(4,5)6/h7-11,17-18,20-21,27H,12-16,26H2,1-6H3/t17?,18?,20?,21-/m0/s1
InChIKeyVNKFJLKZXCTGRA-QDDLRWIDSA-N
XLogP4.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate with MolForge

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Related Compounds

(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
CID 142643331
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
tert-butyl 2-amino-2-[3-(aminomethyl)cyclopentyl]acetate
CID 57198840
tert-butyl (2R)-2-(ethylsulfonylamino)-2-phenylacetate
CID 81005292
(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate (CID 174531024) is tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate is CC(C)(C)OC(=O)C(N)C1CCC(CN[C@H](C(=O)OC(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate?
The InChIKey is VNKFJLKZXCTGRA-QDDLRWIDSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-24(2,3)30-22(28)20(26)18-14-12-17(13-15-18)16-27-21(19-10-8-7-9-11-19)23(29)31-25(4,5)6/h7-11,17-18,20-21,27H,12-16,26H2,1-6H3/t17?,18?,20?,21-/m0/s1.
What are the key properties of tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate?
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate has a molecular weight of 432.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 174531024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).