benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate

C21H31NO6 — CID 11165299

IUPACbenzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
SMILESCC(C)C[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-15(2)13-17(19(24)26-14-16-9-7-6-8-10-16)27-18(23)11-12-22-20(25)28-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,22,25)/t17-/m1/s1
InChIKeyMKBUXAIBXHGPJT-QGZVFWFLSA-N
MW393.48 g/mol
LogP3.60
Rot. Bonds9

About benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate

benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate (PubChem CID 11165299) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
PubChem CID11165299
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namebenzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
SMILESCC(C)C[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-15(2)13-17(19(24)26-14-16-9-7-6-8-10-16)27-18(23)11-12-22-20(25)28-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,22,25)/t17-/m1/s1
InChIKeyMKBUXAIBXHGPJT-QGZVFWFLSA-N
XLogP3.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734547
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate?
The IUPAC name of benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate (CID 11165299) is benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate.
What is the SMILES notation for benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate?
The canonical SMILES for benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate is CC(C)C[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate?
The InChIKey is MKBUXAIBXHGPJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31NO6/c1-15(2)13-17(19(24)26-14-16-9-7-6-8-10-16)27-18(23)11-12-22-20(25)28-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,22,25)/t17-/m1/s1.
What are the key properties of benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate?
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate has a molecular weight of 393.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate is sourced from PubChem (CID 11165299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).