tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate

C25H30N2O4 — CID 140999655

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)22(19-12-8-5-9-13-19)27-23(29)21(18-10-6-4-7-11-18)26-20(28)16-17-14-15-17/h4-13,17,21-22H,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
InChIKeyLLLHBIPYVMIGEP-VXKWHMMOSA-N
MW422.53 g/mol
LogP3.84
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate (PubChem CID 140999655) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
PubChem CID140999655
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)22(19-12-8-5-9-13-19)27-23(29)21(18-10-6-4-7-11-18)26-20(28)16-17-14-15-17/h4-13,17,21-22H,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
InChIKeyLLLHBIPYVMIGEP-VXKWHMMOSA-N
XLogP3.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate with MolForge

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Related Compounds

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tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
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tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
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methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-2-phenylacetate
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CID 10215554
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
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tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate (CID 140999655) is tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate is CC(C)(C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC1CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate?
The InChIKey is LLLHBIPYVMIGEP-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)22(19-12-8-5-9-13-19)27-23(29)21(18-10-6-4-7-11-18)26-20(28)16-17-14-15-17/h4-13,17,21-22H,14-16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate has a molecular weight of 422.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate is sourced from PubChem (CID 140999655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).