1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

C24H29NO6 — CID 53230051

IUPAC1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-21(26)15-14-20(22(27)29-16-18-10-6-4-7-11-18)25-23(28)30-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyJSNCYMFDUMFUFW-FQEVSTJZSA-N
MW427.50 g/mol
LogP4.15
Rot. Bonds9

About 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 53230051) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID53230051
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-21(26)15-14-20(22(27)29-16-18-10-6-4-7-11-18)25-23(28)30-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyJSNCYMFDUMFUFW-FQEVSTJZSA-N
XLogP4.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (CID 53230051) is 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is JSNCYMFDUMFUFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2,3)31-21(26)15-14-20(22(27)29-16-18-10-6-4-7-11-18)25-23(28)30-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?
1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 427.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 53230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).