ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate

C23H35N3O6Se — CID 12042648

IUPACethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](C[Se]c1ccccc1)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O6Se/c1-7-17(25-22(30)32-23(3,4)5)20(28)24-18(15-33-16-12-10-9-11-13-16)21(29)26(6)14-19(27)31-8-2/h9-13,17-18H,7-8,14-15H2,1-6H3,(H,24,28)(H,25,30)/t17-,18+/m1/s1
InChIKeyLHYGDABRUGXKTO-MSOLQXFVSA-N
MW528.51 g/mol
LogP1.24
Rot. Bonds11

About ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate

ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate (PubChem CID 12042648) has the molecular formula C23H35N3O6Se and a molecular weight of 528.51 g/mol. Its IUPAC name is ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
PubChem CID12042648
Molecular FormulaC23H35N3O6Se
Molecular Weight528.51 g/mol
Exact Mass529.17
IUPAC Nameethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)[C@H](C[Se]c1ccccc1)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O6Se/c1-7-17(25-22(30)32-23(3,4)5)20(28)24-18(15-33-16-12-10-9-11-13-16)21(29)26(6)14-19(27)31-8-2/h9-13,17-18H,7-8,14-15H2,1-6H3,(H,24,28)(H,25,30)/t17-,18+/m1/s1
InChIKeyLHYGDABRUGXKTO-MSOLQXFVSA-N
XLogP1.24
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate (CID 12042648) is ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate is CCOC(=O)CN(C)C(=O)[C@H](C[Se]c1ccccc1)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate?
The InChIKey is LHYGDABRUGXKTO-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H35N3O6Se/c1-7-17(25-22(30)32-23(3,4)5)20(28)24-18(15-33-16-12-10-9-11-13-16)21(29)26(6)14-19(27)31-8-2/h9-13,17-18H,7-8,14-15H2,1-6H3,(H,24,28)(H,25,30)/t17-,18+/m1/s1.
What are the key properties of ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate?
ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate has a molecular weight of 528.51 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylselanylpropanoyl]amino]acetate is sourced from PubChem (CID 12042648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).