[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate

C20H21ClFNO3 — CID 7504114

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H21ClFNO3/c1-13(11-12-15-7-4-3-5-8-15)23-19(24)14(2)26-20(25)18-16(21)9-6-10-17(18)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyRWUTYPWJJHWUGX-KBPBESRZSA-N
MW377.84 g/mol
LogP4.16
Rot. Bonds7

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7504114) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7504114
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H21ClFNO3/c1-13(11-12-15-7-4-3-5-8-15)23-19(24)14(2)26-20(25)18-16(21)9-6-10-17(18)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyRWUTYPWJJHWUGX-KBPBESRZSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504051
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
2,6-difluoro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2566393
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767222
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate (CID 7504114) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is RWUTYPWJJHWUGX-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-13(11-12-15-7-4-3-5-8-15)23-19(24)14(2)26-20(25)18-16(21)9-6-10-17(18)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 377.84 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).