dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate

C20H29NO7 — CID 135024358

IUPACdimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate
SMILESCOC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-16(18(23)26-5)11-15(17(22)25-4)13-27-12-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyHPZMLWVDJKOVIA-CVEARBPZSA-N
MW395.45 g/mol
LogP2.45
Rot. Bonds9

About dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate

dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate (PubChem CID 135024358) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate
PubChem CID135024358
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Namedimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate
SMILESCOC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-16(18(23)26-5)11-15(17(22)25-4)13-27-12-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyHPZMLWVDJKOVIA-CVEARBPZSA-N
XLogP2.45
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate?
The IUPAC name of dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate (CID 135024358) is dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate.
What is the SMILES notation for dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate?
The canonical SMILES for dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate is COC(=O)[C@@H](COCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate?
The InChIKey is HPZMLWVDJKOVIA-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29NO7/c1-20(2,3)28-19(24)21-16(18(23)26-5)11-15(17(22)25-4)13-27-12-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate?
dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate has a molecular weight of 395.45 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate is sourced from PubChem (CID 135024358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).