ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate

C22H32ClN3O5 — CID 172564878

IUPACethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OCC)C(C)C
InChIInChI=1S/C22H32ClN3O5/c1-6-31-20(29)16(11-12-17(24)27)25-19(28)18(13(2)3)26-21(30)22(4,5)14-7-9-15(23)10-8-14/h7-10,13,16,18H,6,11-12H2,1-5H3,(H2,24,27)(H,25,28)(H,26,30)/t16-,18-/m0/s1/i/hD
InChIKeyARHXAUMSOXASQD-JCYPYZOUSA-N
MW454.97 g/mol
LogP2.07
Rot. Bonds11

About ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate

ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate (PubChem CID 172564878) has the molecular formula C22H32ClN3O5 and a molecular weight of 454.97 g/mol. Its IUPAC name is ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
PubChem CID172564878
Molecular FormulaC22H32ClN3O5
Molecular Weight454.97 g/mol
Exact Mass454.21
IUPAC Nameethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
SMILES[2H]N(C(=O)C(C)(C)c1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OCC)C(C)C
InChIInChI=1S/C22H32ClN3O5/c1-6-31-20(29)16(11-12-17(24)27)25-19(28)18(13(2)3)26-21(30)22(4,5)14-7-9-15(23)10-8-14/h7-10,13,16,18H,6,11-12H2,1-5H3,(H2,24,27)(H,25,28)(H,26,30)/t16-,18-/m0/s1/i/hD
InChIKeyARHXAUMSOXASQD-JCYPYZOUSA-N
XLogP2.07
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564963
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564945
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 172564904
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 172564966
ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
CID 172564899
diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 163263423
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
CID 172564867
(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564839
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
1-O-benzyl 5-O-ethyl (2S)-2-[[(2S)-2-[deuterio-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 163263409
diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 163263435

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate (CID 172564878) is ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate is [2H]N(C(=O)C(C)(C)c1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The InChIKey is ARHXAUMSOXASQD-JCYPYZOUSA-N. The full InChI is InChI=1S/C22H32ClN3O5/c1-6-31-20(29)16(11-12-17(24)27)25-19(28)18(13(2)3)26-21(30)22(4,5)14-7-9-15(23)10-8-14/h7-10,13,16,18H,6,11-12H2,1-5H3,(H2,24,27)(H,25,28)(H,26,30)/t16-,18-/m0/s1/i/hD.
What are the key properties of ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate?
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate has a molecular weight of 454.97 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 172564878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).