propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

C25H30FN5O4 — CID 138552554

IUPACpropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C25H30FN5O4/c1-17(2)35-22(32)25(15-24(3,4)5,28-23(33)34-14-18-9-7-6-8-10-18)19-11-12-21(20(26)13-19)31-16-27-29-30-31/h6-13,16-17H,14-15H2,1-5H3,(H,28,33)
InChIKeyXTJQRWGGBLXDHH-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.31
Rot. Bonds8

About propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 138552554) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID138552554
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Namepropan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1
InChIInChI=1S/C25H30FN5O4/c1-17(2)35-22(32)25(15-24(3,4)5,28-23(33)34-14-18-9-7-6-8-10-18)19-11-12-21(20(26)13-19)31-16-27-29-30-31/h6-13,16-17H,14-15H2,1-5H3,(H,28,33)
InChIKeyXTJQRWGGBLXDHH-UHFFFAOYSA-N
XLogP4.31
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 138552554) is propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(-n2cnnn2)c(F)c1.
What is the InChIKey of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is XTJQRWGGBLXDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-17(2)35-22(32)25(15-24(3,4)5,28-23(33)34-14-18-9-7-6-8-10-18)19-11-12-21(20(26)13-19)31-16-27-29-30-31/h6-13,16-17H,14-15H2,1-5H3,(H,28,33).
What are the key properties of propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 483.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 138552554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).