(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H21F4N3O7 — CID 11562750

IUPAC(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H21F4N3O7/c1-11(29-23(36)22(35)28-9-12-5-3-2-4-6-12)21(34)30-15(8-17(32)33)16(31)10-37-20-18(26)13(24)7-14(25)19(20)27/h2-7,11,15H,8-10H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t11-,15-/m0/s1
InChIKeyRUIXWTIUGYOXFG-NHYWBVRUSA-N
MW527.43 g/mol
LogP0.97
Rot. Bonds11

About (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11562750) has the molecular formula C23H21F4N3O7 and a molecular weight of 527.43 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11562750
Molecular FormulaC23H21F4N3O7
Molecular Weight527.43 g/mol
Exact Mass527.13
IUPAC Name(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H21F4N3O7/c1-11(29-23(36)22(35)28-9-12-5-3-2-4-6-12)21(34)30-15(8-17(32)33)16(31)10-37-20-18(26)13(24)7-14(25)19(20)27/h2-7,11,15H,8-10H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t11-,15-/m0/s1
InChIKeyRUIXWTIUGYOXFG-NHYWBVRUSA-N
XLogP0.97
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11562750) is (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is RUIXWTIUGYOXFG-NHYWBVRUSA-N. The full InChI is InChI=1S/C23H21F4N3O7/c1-11(29-23(36)22(35)28-9-12-5-3-2-4-6-12)21(34)30-15(8-17(32)33)16(31)10-37-20-18(26)13(24)7-14(25)19(20)27/h2-7,11,15H,8-10H2,1H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t11-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 527.43 g/mol, XLogP of 0.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11562750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).