benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

C22H24F3NO5 — CID 51354787

IUPACbenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F3NO5/c1-22(2,3)31-21(29)26-18(11-19(27)30-12-13-7-5-4-6-8-13)20(28)14-9-16(24)17(25)10-15(14)23/h4-10,18,20,28H,11-12H2,1-3H3,(H,26,29)/t18-,20?/m0/s1
InChIKeyZFTFIFCNTXOECS-LROBGIAVSA-N
MW439.43 g/mol
LogP4.16
Rot. Bonds7

About benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate

benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 51354787) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID51354787
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Namebenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F3NO5/c1-22(2,3)31-21(29)26-18(11-19(27)30-12-13-7-5-4-6-8-13)20(28)14-9-16(24)17(25)10-15(14)23/h4-10,18,20,28H,11-12H2,1-3H3,(H,26,29)/t18-,20?/m0/s1
InChIKeyZFTFIFCNTXOECS-LROBGIAVSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate (CID 51354787) is benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(O)c1cc(F)c(F)cc1F.
What is the InChIKey of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is ZFTFIFCNTXOECS-LROBGIAVSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-22(2,3)31-21(29)26-18(11-19(27)30-12-13-7-5-4-6-8-13)20(28)14-9-16(24)17(25)10-15(14)23/h4-10,18,20,28H,11-12H2,1-3H3,(H,26,29)/t18-,20?/m0/s1.
What are the key properties of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate?
benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 439.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 51354787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).