(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate

C28H37NO7 — CID 23387549

IUPAC(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
SMILESCOc1ccc(COC(=O)C(C)(C)CCCOC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H37NO7/c1-20(2)24(29-27(32)36-19-21-10-7-6-8-11-21)25(30)34-17-9-16-28(3,4)26(31)35-18-22-12-14-23(33-5)15-13-22/h6-8,10-15,20,24H,9,16-19H2,1-5H3,(H,29,32)/t24-/m0/s1
InChIKeyGODJEPOZAYWMIV-DEOSSOPVSA-N
MW499.60 g/mol
LogP5.04
Rot. Bonds13

About (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate

(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate (PubChem CID 23387549) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
PubChem CID23387549
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
SMILESCOc1ccc(COC(=O)C(C)(C)CCCOC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H37NO7/c1-20(2)24(29-27(32)36-19-21-10-7-6-8-11-21)25(30)34-17-9-16-28(3,4)26(31)35-18-22-12-14-23(33-5)15-13-22/h6-8,10-15,20,24H,9,16-19H2,1-5H3,(H,29,32)/t24-/m0/s1
InChIKeyGODJEPOZAYWMIV-DEOSSOPVSA-N
XLogP5.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387570
4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
CID 70010416
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate (CID 23387549) is (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate is COc1ccc(COC(=O)C(C)(C)CCCOC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The InChIKey is GODJEPOZAYWMIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37NO7/c1-20(2)24(29-27(32)36-19-21-10-7-6-8-11-21)25(30)34-17-9-16-28(3,4)26(31)35-18-22-12-14-23(33-5)15-13-22/h6-8,10-15,20,24H,9,16-19H2,1-5H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate has a molecular weight of 499.60 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate is sourced from PubChem (CID 23387549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).