tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate

C19H21FN2O3 — CID 156803526

IUPACtert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H](N)c2ccccc2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-19(2,3)25-18(24)13-9-10-15(14(20)11-13)22-17(23)16(21)12-7-5-4-6-8-12/h4-11,16H,21H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyMDHUVGJPIBKFED-INIZCTEOSA-N
MW344.39 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate

tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate (PubChem CID 156803526) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
PubChem CID156803526
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H](N)c2ccccc2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-19(2,3)25-18(24)13-9-10-15(14(20)11-13)22-17(23)16(21)12-7-5-4-6-8-12/h4-11,16H,21H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyMDHUVGJPIBKFED-INIZCTEOSA-N
XLogP3.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(4-cyano-2-fluorophenyl)-2-phenylacetamide
CID 104898247
4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
CID 156803551
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)-2-phenylacetamide
CID 107592317
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
2-amino-N-(2,3-difluorophenyl)-2-phenylacetamide
CID 61077017
2-amino-N-(2-tert-butylphenyl)-2-phenylacetamide
CID 43702622
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
2-amino-N-(2-chloro-4-fluorophenyl)-2-phenylacetamide
CID 43150560
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate (CID 156803526) is tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H](N)c2ccccc2)c(F)c1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate?
The InChIKey is MDHUVGJPIBKFED-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-19(2,3)25-18(24)13-9-10-15(14(20)11-13)22-17(23)16(21)12-7-5-4-6-8-12/h4-11,16H,21H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate?
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate has a molecular weight of 344.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 156803526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).