methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate

C20H30N2O6 — CID 59322115

IUPACmethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
SMILESCC[C@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O6/c1-6-16(17(23)26-5)22(13-12-21-18(24)28-20(2,3)4)19(25)27-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3,(H,21,24)/t16-/m1/s1
InChIKeyCNODMTJEVVYZEI-MRXNPFEDSA-N
MW394.47 g/mol
LogP3.10
Rot. Bonds8

About methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate (PubChem CID 59322115) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
PubChem CID59322115
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Namemethyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
SMILESCC[C@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O6/c1-6-16(17(23)26-5)22(13-12-21-18(24)28-20(2,3)4)19(25)27-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3,(H,21,24)/t16-/m1/s1
InChIKeyCNODMTJEVVYZEI-MRXNPFEDSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.10
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

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980235
ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
CID 159668272
methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
CID 102074502
methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980234

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate (CID 59322115) is methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate is CC[C@H](C(=O)OC)N(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
The InChIKey is CNODMTJEVVYZEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-6-16(17(23)26-5)22(13-12-21-18(24)28-20(2,3)4)19(25)27-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3,(H,21,24)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate?
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate has a molecular weight of 394.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate is sourced from PubChem (CID 59322115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).