benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

C21H31N3O6 — CID 86739206

IUPACbenzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)C(=O)N(C(=O)OC(C)(C)C)[C@H](CC(N)C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C21H31N3O6/c1-13(2)18(26)24(20(28)30-21(3,4)5)16(17(23)25)11-15(22)19(27)29-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,22H2,1-5H3,(H2,23,25)/t15?,16-/m1/s1
InChIKeyHHUWZHZCFGBXNN-OEMAIJDKSA-N
MW421.49 g/mol
LogP1.72
Rot. Bonds8

About benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 86739206) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID86739206
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namebenzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCC(C)C(=O)N(C(=O)OC(C)(C)C)[C@H](CC(N)C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C21H31N3O6/c1-13(2)18(26)24(20(28)30-21(3,4)5)16(17(23)25)11-15(22)19(27)29-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,22H2,1-5H3,(H2,23,25)/t15?,16-/m1/s1
InChIKeyHHUWZHZCFGBXNN-OEMAIJDKSA-N
XLogP1.72
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 22802672
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
benzyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 174667754
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 86739206) is benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is CC(C)C(=O)N(C(=O)OC(C)(C)C)[C@H](CC(N)C(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The InChIKey is HHUWZHZCFGBXNN-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(2)18(26)24(20(28)30-21(3,4)5)16(17(23)25)11-15(22)19(27)29-12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,22H2,1-5H3,(H2,23,25)/t15?,16-/m1/s1.
What are the key properties of benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate has a molecular weight of 421.49 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 86739206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).