(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid

C21H22ClF2NO4 — CID 167455419

IUPAC(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClF2NO4/c1-13(2)18(21(23,24)15-9-6-10-16(22)12-15)29-20(28)25-17(19(26)27)11-14-7-4-3-5-8-14/h3-10,12-13,17-18H,11H2,1-2H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1
InChIKeyBUSKXJNQJCTRAC-ZENAZSQFSA-N
MW425.86 g/mol
LogP4.88
Rot. Bonds8

About (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 167455419) has the molecular formula C21H22ClF2NO4 and a molecular weight of 425.86 g/mol. Its IUPAC name is (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID167455419
Molecular FormulaC21H22ClF2NO4
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClF2NO4/c1-13(2)18(21(23,24)15-9-6-10-16(22)12-15)29-20(28)25-17(19(26)27)11-14-7-4-3-5-8-14/h3-10,12-13,17-18H,11H2,1-2H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1
InChIKeyBUSKXJNQJCTRAC-ZENAZSQFSA-N
XLogP4.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455735
[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 167455532
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
CID 167455508
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
[1,1-difluoro-3-methyl-1-(3-phenylphenyl)butan-2-yl] acetate
CID 167455564
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethoxy]carbonylamino]hexanoic acid
CID 167455651
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid (CID 167455419) is (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid is CC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is BUSKXJNQJCTRAC-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H22ClF2NO4/c1-13(2)18(21(23,24)15-9-6-10-16(22)12-15)29-20(28)25-17(19(26)27)11-14-7-4-3-5-8-14/h3-10,12-13,17-18H,11H2,1-2H3,(H,25,28)(H,26,27)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 425.86 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 167455419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).