methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C24H29FN2O5 — CID 67423761

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O5/c1-24(2,3)32-23(30)27(20(22(29)31-4)15-16-8-6-5-7-9-16)21(28)19(26)14-17-10-12-18(25)13-11-17/h5-13,19-20H,14-15,26H2,1-4H3/t19-,20-/m0/s1
InChIKeyUINWQLNZKPNPES-PMACEKPBSA-N
MW444.50 g/mol
LogP3.24
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 67423761) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID67423761
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O5/c1-24(2,3)32-23(30)27(20(22(29)31-4)15-16-8-6-5-7-9-16)21(28)19(26)14-17-10-12-18(25)13-11-17/h5-13,19-20H,14-15,26H2,1-4H3/t19-,20-/m0/s1
InChIKeyUINWQLNZKPNPES-PMACEKPBSA-N
XLogP3.24
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881813
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluoro-3-nitrophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 100940872
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22881820
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57187209
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536573

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 67423761) is methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is UINWQLNZKPNPES-PMACEKPBSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-24(2,3)32-23(30)27(20(22(29)31-4)15-16-8-6-5-7-9-16)21(28)19(26)14-17-10-12-18(25)13-11-17/h5-13,19-20H,14-15,26H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 444.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67423761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).