(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate

C24H27ClF4N2O6 — CID 158755602

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O.COC(=O)[C@H](Cc1cc(F)cc(F)c1)NCl
InChIInChI=1S/C14H17F2NO4.C10H10ClF2NO2/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8;1-16-10(15)9(14-11)4-6-2-7(12)5-8(13)3-6/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19);2-3,5,9,14H,4H2,1H3/t11-;9-/m00/s1
InChIKeyIOANXWIRYTVLMJ-UIAFZIJMSA-N
MW550.93 g/mol
LogP4.28
Rot. Bonds8

About (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate

(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate (PubChem CID 158755602) has the molecular formula C24H27ClF4N2O6 and a molecular weight of 550.93 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
PubChem CID158755602
Molecular FormulaC24H27ClF4N2O6
Molecular Weight550.93 g/mol
Exact Mass550.15
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O.COC(=O)[C@H](Cc1cc(F)cc(F)c1)NCl
InChIInChI=1S/C14H17F2NO4.C10H10ClF2NO2/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8;1-16-10(15)9(14-11)4-6-2-7(12)5-8(13)3-6/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19);2-3,5,9,14H,4H2,1H3/t11-;9-/m00/s1
InChIKeyIOANXWIRYTVLMJ-UIAFZIJMSA-N
XLogP4.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
(S)-2-{(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-propionylamino}-3-phenyl-propionic acid tert-butyl ester
CID 22894895
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-phenylalanine
CID 1996541
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
N-alpha-t-Butyloxycarbonyl-L-biphenylalanine (Boc-L-Bip-OH)
CID 2761796
Boc-L-phenylalanine methyl ester
CID 9882138
methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10695695
(S)-2-((1S,4S)-4-(((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)methyl)cyclohexanecarboxamido)-3-phenylpropanoic acid
CID 16404461

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate (CID 158755602) is (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O.COC(=O)[C@H](Cc1cc(F)cc(F)c1)NCl.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate?
The InChIKey is IOANXWIRYTVLMJ-UIAFZIJMSA-N. The full InChI is InChI=1S/C14H17F2NO4.C10H10ClF2NO2/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8;1-16-10(15)9(14-11)4-6-2-7(12)5-8(13)3-6/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19);2-3,5,9,14H,4H2,1H3/t11-;9-/m00/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate?
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate has a molecular weight of 550.93 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate is sourced from PubChem (CID 158755602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).