ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate

C21H31N3O7 — CID 102590683

IUPACethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C(N)=O)(c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-8-29-16(26)21(15(22)25,14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H2,22,25)(H,23,27)/t21-/m0/s1
InChIKeyJRYGRJKGAGUALH-NRFANRHFSA-N
MW437.49 g/mol
LogP2.61
Rot. Bonds5

About ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate

ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate (PubChem CID 102590683) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
PubChem CID102590683
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nameethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C(N)=O)(c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-8-29-16(26)21(15(22)25,14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H2,22,25)(H,23,27)/t21-/m0/s1
InChIKeyJRYGRJKGAGUALH-NRFANRHFSA-N
XLogP2.61
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate
CID 68990742
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-2-phenylpropan-2-yl)carbamate
CID 102159157
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933
acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate
CID 155819932
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
CID 101410381
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate (CID 102590683) is ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate is CCOC(=O)[C@@](C(N)=O)(c1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate?
The InChIKey is JRYGRJKGAGUALH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-8-29-16(26)21(15(22)25,14-12-10-9-11-13-14)24(18(28)31-20(5,6)7)23-17(27)30-19(2,3)4/h9-13H,8H2,1-7H3,(H2,22,25)(H,23,27)/t21-/m0/s1.
What are the key properties of ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate?
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate has a molecular weight of 437.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 102590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).