propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

C24H31FN2O4 — CID 139305345

IUPACpropan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)[C@](CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(N)c(F)c1
InChIInChI=1S/C24H31FN2O4/c1-16(2)31-21(28)24(15-23(3,4)5,18-11-12-20(26)19(25)13-18)27-22(29)30-14-17-9-7-6-8-10-17/h6-13,16H,14-15,26H2,1-5H3,(H,27,29)/t24-/m1/s1
InChIKeyWMBSOTOSVQDRCH-XMMPIXPASA-N
MW430.52 g/mol
LogP4.92
Rot. Bonds7

About propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 139305345) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID139305345
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Namepropan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)[C@](CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(N)c(F)c1
InChIInChI=1S/C24H31FN2O4/c1-16(2)31-21(28)24(15-23(3,4)5,18-11-12-20(26)19(25)13-18)27-22(29)30-14-17-9-7-6-8-10-17/h6-13,16H,14-15,26H2,1-5H3,(H,27,29)/t24-/m1/s1
InChIKeyWMBSOTOSVQDRCH-XMMPIXPASA-N
XLogP4.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Azane;[4-[2-ethoxycarbonyl-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]sulfamic acid
CID 49797169
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349934
Acetic acid phenyl-P-tolylcarbamoyl-methyl ester
CID 4383794
isopropyl (S)-2-((4-fluorophenyl)amino)-2-phenylbutanoate
CID 171394199
(4-Fluorophenyl)methyl 2-(4-acetamidophenyl)acetate
CID 27535543
Tert-butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 11372561
Tert-butyl 1-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 23441495
Tert-butyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
CID 59411696
Ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
CID 59411702
Ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-[3-fluoro-4-(3-oxocyclobutyl)phenyl]carbamate
CID 69499606
Butyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 69838736

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 139305345) is propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)OC(=O)[C@](CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc(N)c(F)c1.
What is the InChIKey of propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WMBSOTOSVQDRCH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-16(2)31-21(28)24(15-23(3,4)5,18-11-12-20(26)19(25)13-18)27-22(29)30-14-17-9-7-6-8-10-17/h6-13,16H,14-15,26H2,1-5H3,(H,27,29)/t24-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 430.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 139305345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).