diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate

C21H30ClN3O6 — CID 172564966

IUPACdiethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)Nc1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C21H30ClN3O6/c1-5-30-17(26)12-11-16(20(28)31-6-2)24-19(27)18(13(3)4)25-21(29)23-15-9-7-14(22)8-10-15/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,24,27)(H2,23,25,29)/t16-,18-/m0/s1/i/hD
InChIKeyFOCOGSAJDVRAGT-JCYPYZOUSA-N
MW456.95 g/mol
LogP2.88
Rot. Bonds11

About diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 172564966) has the molecular formula C21H30ClN3O6 and a molecular weight of 456.95 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID172564966
Molecular FormulaC21H30ClN3O6
Molecular Weight456.95 g/mol
Exact Mass456.19
IUPAC Namediethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)Nc1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C21H30ClN3O6/c1-5-30-17(26)12-11-16(20(28)31-6-2)24-19(27)18(13(3)4)25-21(29)23-15-9-7-14(22)8-10-15/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,24,27)(H2,23,25,29)/t16-,18-/m0/s1/i/hD
InChIKeyFOCOGSAJDVRAGT-JCYPYZOUSA-N
XLogP2.88
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate with MolForge

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Related Compounds

ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 163263423
diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 163263435
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 171563970
diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
CID 175709875
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[(2S)-2-[deuterio-[1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 171564078
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
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
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate (CID 172564966) is diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)Nc1ccc(Cl)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C.
What is the InChIKey of diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is FOCOGSAJDVRAGT-JCYPYZOUSA-N. The full InChI is InChI=1S/C21H30ClN3O6/c1-5-30-17(26)12-11-16(20(28)31-6-2)24-19(27)18(13(3)4)25-21(29)23-15-9-7-14(22)8-10-15/h7-10,13,16,18H,5-6,11-12H2,1-4H3,(H,24,27)(H2,23,25,29)/t16-,18-/m0/s1/i/hD.
What are the key properties of diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 456.95 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 172564966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).