tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate

C21H33N3O6 — CID 57202383

IUPACtert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCON(C)C(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-20(2,3)30-18(26)21(22,17(25)24(4)28-5)13-9-10-14-23-19(27)29-15-16-11-7-6-8-12-16/h6-8,11-12H,9-10,13-15,22H2,1-5H3,(H,23,27)
InChIKeyGYCDBRYSAMLIEV-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.14
Rot. Bonds10

About tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 57202383) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID57202383
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Nametert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCON(C)C(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O6/c1-20(2,3)30-18(26)21(22,17(25)24(4)28-5)13-9-10-14-23-19(27)29-15-16-11-7-6-8-12-16/h6-8,11-12H,9-10,13-15,22H2,1-5H3,(H,23,27)
InChIKeyGYCDBRYSAMLIEV-UHFFFAOYSA-N
XLogP2.14
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 149436851
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate (CID 57202383) is tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate is CON(C)C(=O)C(N)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is GYCDBRYSAMLIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-20(2,3)30-18(26)21(22,17(25)24(4)28-5)13-9-10-14-23-19(27)29-15-16-11-7-6-8-12-16/h6-8,11-12H,9-10,13-15,22H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 423.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 57202383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).