tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate

C24H32N2O4 — CID 90957147

IUPACtert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCO)CCc1ccccc1
InChIInChI=1S/C24H32N2O4/c1-24(2,3)30-22(28)21(18-20-12-8-5-9-13-20)25-23(29)26(16-17-27)15-14-19-10-6-4-7-11-19/h4-13,21,27H,14-18H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyAXZWVJDDTSAAEP-NRFANRHFSA-N
MW412.53 g/mol
LogP3.19
Rot. Bonds9

About tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate (PubChem CID 90957147) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
PubChem CID90957147
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nametert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCO)CCc1ccccc1
InChIInChI=1S/C24H32N2O4/c1-24(2,3)30-22(28)21(18-20-12-8-5-9-13-20)25-23(29)26(16-17-27)15-14-19-10-6-4-7-11-19/h4-13,21,27H,14-18H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyAXZWVJDDTSAAEP-NRFANRHFSA-N
XLogP3.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 90716614
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
CID 90885461
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate (CID 90957147) is tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCO)CCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is AXZWVJDDTSAAEP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-24(2,3)30-22(28)21(18-20-12-8-5-9-13-20)25-23(29)26(16-17-27)15-14-19-10-6-4-7-11-19/h4-13,21,27H,14-18H2,1-3H3,(H,25,29)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 412.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 90957147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).