3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid

C19H27FN2O5S2 — CID 167755607

IUPAC3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NCCSSCCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O5S2/c1-19(2,3)27-18(26)22-15(13-5-4-6-14(20)11-13)12-16(23)21-8-10-29-28-9-7-17(24)25/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t15-/m1/s1
InChIKeyBLRUZVRVRZWSQM-OAHLLOKOSA-N
MW446.57 g/mol
LogP3.75
Rot. Bonds11

About 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 167755607) has the molecular formula C19H27FN2O5S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID167755607
Molecular FormulaC19H27FN2O5S2
Molecular Weight446.57 g/mol
Exact Mass446.13
IUPAC Name3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NCCSSCCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H27FN2O5S2/c1-19(2,3)27-18(26)22-15(13-5-4-6-14(20)11-13)12-16(23)21-8-10-29-28-9-7-17(24)25/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t15-/m1/s1
InChIKeyBLRUZVRVRZWSQM-OAHLLOKOSA-N
XLogP3.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 75306545
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166331091
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422707
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
tert-butyl N-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propyl]carbamate
CID 103390485
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid (CID 167755607) is 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)NCCSSCCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is BLRUZVRVRZWSQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27FN2O5S2/c1-19(2,3)27-18(26)22-15(13-5-4-6-14(20)11-13)12-16(23)21-8-10-29-28-9-7-17(24)25/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 446.57 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167755607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).