3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate

C27H36N2O6 — CID 149436851

IUPAC3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
SMILESCc1ccc(OC(=O)[C@@](N)(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C27H36N2O6/c1-19-13-14-22(17-20(19)2)34-23(30)27(28,24(31)35-26(3,4)5)15-9-10-16-29-25(32)33-18-21-11-7-6-8-12-21/h6-8,11-14,17H,9-10,15-16,18,28H2,1-5H3,(H,29,32)/t27-/m0/s1
InChIKeyRAKJFBPSCOCUPG-MHZLTWQESA-N
MW484.59 g/mol
LogP4.34
Rot. Bonds10

About 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate

3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate (PubChem CID 149436851) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
PubChem CID149436851
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
SMILESCc1ccc(OC(=O)[C@@](N)(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C27H36N2O6/c1-19-13-14-22(17-20(19)2)34-23(30)27(28,24(31)35-26(3,4)5)15-9-10-16-29-25(32)33-18-21-11-7-6-8-12-21/h6-8,11-14,17H,9-10,15-16,18,28H2,1-5H3,(H,29,32)/t27-/m0/s1
InChIKeyRAKJFBPSCOCUPG-MHZLTWQESA-N
XLogP4.34
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.34
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 57202383
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
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
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate (CID 149436851) is 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate is Cc1ccc(OC(=O)[C@@](N)(CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
The InChIKey is RAKJFBPSCOCUPG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N2O6/c1-19-13-14-22(17-20(19)2)34-23(30)27(28,24(31)35-26(3,4)5)15-9-10-16-29-25(32)33-18-21-11-7-6-8-12-21/h6-8,11-14,17H,9-10,15-16,18,28H2,1-5H3,(H,29,32)/t27-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate?
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate has a molecular weight of 484.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate is sourced from PubChem (CID 149436851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).