(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H23F4N3O7 — CID 25181415

IUPAC(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N3O7/c1-12(30-24(37)23(36)29-8-7-13-5-3-2-4-6-13)22(35)31-16(10-18(33)34)17(32)11-38-21-19(27)14(25)9-15(26)20(21)28/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16+/m1/s1
InChIKeyVMRXOJMCKPAARR-WBMJQRKESA-N
MW541.45 g/mol
LogP1.01
Rot. Bonds12

About (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 25181415) has the molecular formula C24H23F4N3O7 and a molecular weight of 541.45 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID25181415
Molecular FormulaC24H23F4N3O7
Molecular Weight541.45 g/mol
Exact Mass541.15
IUPAC Name(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N3O7/c1-12(30-24(37)23(36)29-8-7-13-5-3-2-4-6-13)22(35)31-16(10-18(33)34)17(32)11-38-21-19(27)14(25)9-15(26)20(21)28/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16+/m1/s1
InChIKeyVMRXOJMCKPAARR-WBMJQRKESA-N
XLogP1.01
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 51.01
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)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 25181415) is (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is VMRXOJMCKPAARR-WBMJQRKESA-N. The full InChI is InChI=1S/C24H23F4N3O7/c1-12(30-24(37)23(36)29-8-7-13-5-3-2-4-6-13)22(35)31-16(10-18(33)34)17(32)11-38-21-19(27)14(25)9-15(26)20(21)28/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16+/m1/s1.
What are the key properties of (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 541.45 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 25181415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).