phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H32N2O6 — CID 58584220

IUPACphenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-14-10-13-16(23-19(26)29-21(4,5)6)17(24)27-15-11-8-7-9-12-15/h7-9,11-12,16H,10,13-14H2,1-6H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyOHUBAFXXZDHBKW-INIZCTEOSA-N
MW408.50 g/mol
LogP3.79
Rot. Bonds7

About phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 58584220) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namephenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID58584220
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namephenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-14-10-13-16(23-19(26)29-21(4,5)6)17(24)27-15-11-8-7-9-12-15/h7-9,11-12,16H,10,13-14H2,1-6H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyOHUBAFXXZDHBKW-INIZCTEOSA-N
XLogP3.79
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-(phenoxycarbonyl)-L-valinate
CID 60952
phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[3-(diaminomethylideneamino)propylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
CID 70690464
phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
CID 70690465
phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(5-aminopentylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
CID 70694663
phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
CID 70684173
phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
CID 70684174
phenyl 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[5-(diaminomethylideneamino)pentylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]acetate
CID 70684175
Boc-Tyr(tBu)-Gly-OtBu
CID 52944879
phenyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 145985667
Carbamic acid, (3-methyl-1-((2,3,5,6,8,9,11,12-octahydro-7H-1,4,10,13,7-benzotetraoxaazacyclopentadecin-7-yl)carbonyl)butyl)-, 1,1-dimethylethyl ester, (S)-
CID 3073048
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(E)-3-(3-phenoxyphenyl)prop-2-enyl]amino]hexanoate
CID 44302488
phenyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 44369531

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 58584220) is phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OHUBAFXXZDHBKW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-20(2,3)28-18(25)22-14-10-13-16(23-19(26)29-21(4,5)6)17(24)27-15-11-8-7-9-12-15/h7-9,11-12,16H,10,13-14H2,1-6H3,(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 408.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 58584220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).