dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate

C32H52N2O8 — CID 70596769

IUPACdimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate
SMILESCCCCCCC(C)(O)CCN(C(=O)CN(C)C(=O)OCc1ccccc1)C(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C32H52N2O8/c1-6-7-8-16-21-32(2,39)22-23-34(27(30(37)41-5)19-14-9-10-15-20-29(36)40-4)28(35)24-33(3)31(38)42-25-26-17-12-11-13-18-26/h11-13,17-18,27,39H,6-10,14-16,19-25H2,1-5H3
InChIKeyINULQEZQGYTDAP-UHFFFAOYSA-N
MW592.77 g/mol
LogP5.25
Rot. Bonds21

About dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate

dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate (PubChem CID 70596769) has the molecular formula C32H52N2O8 and a molecular weight of 592.77 g/mol. Its IUPAC name is dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate
PubChem CID70596769
Molecular FormulaC32H52N2O8
Molecular Weight592.77 g/mol
Exact Mass592.37
IUPAC Namedimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate
SMILESCCCCCCC(C)(O)CCN(C(=O)CN(C)C(=O)OCc1ccccc1)C(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C32H52N2O8/c1-6-7-8-16-21-32(2,39)22-23-34(27(30(37)41-5)19-14-9-10-15-20-29(36)40-4)28(35)24-33(3)31(38)42-25-26-17-12-11-13-18-26/h11-13,17-18,27,39H,6-10,14-16,19-25H2,1-5H3
InChIKeyINULQEZQGYTDAP-UHFFFAOYSA-N
XLogP5.25
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
benzyl 12-methoxyoctadecanoate
CID 174381311
methyl 6-benzylundecanoate
CID 58960739
benzyl heptadecanoate
CID 522569
diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
CID 20531207
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
CID 169107811
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate?
The IUPAC name of dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate (CID 70596769) is dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate.
What is the SMILES notation for dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate?
The canonical SMILES for dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate is CCCCCCC(C)(O)CCN(C(=O)CN(C)C(=O)OCc1ccccc1)C(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate?
The InChIKey is INULQEZQGYTDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O8/c1-6-7-8-16-21-32(2,39)22-23-34(27(30(37)41-5)19-14-9-10-15-20-29(36)40-4)28(35)24-33(3)31(38)42-25-26-17-12-11-13-18-26/h11-13,17-18,27,39H,6-10,14-16,19-25H2,1-5H3.
What are the key properties of dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate?
dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate has a molecular weight of 592.77 g/mol, XLogP of 5.25, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-hydroxy-3-methylnonyl)-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]nonanedioate is sourced from PubChem (CID 70596769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).