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

C23H20ClF4N3O7 — CID 25181414

IUPAC(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H](NC(=O)C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H20ClF4N3O7/c1-10(30-23(37)22(36)29-8-11-2-4-12(24)5-3-11)21(35)31-15(7-17(33)34)16(32)9-38-20-18(27)13(25)6-14(26)19(20)28/h2-6,10,15H,7-9H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t10-,15+/m1/s1
InChIKeyRLJUGFQBBKTVRR-BMIGLBTASA-N
MW561.87 g/mol
LogP1.62
Rot. Bonds11

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

(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 25181414) has the molecular formula C23H20ClF4N3O7 and a molecular weight of 561.87 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID25181414
Molecular FormulaC23H20ClF4N3O7
Molecular Weight561.87 g/mol
Exact Mass561.09
IUPAC Name(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H](NC(=O)C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H20ClF4N3O7/c1-10(30-23(37)22(36)29-8-11-2-4-12(24)5-3-11)21(35)31-15(7-17(33)34)16(32)9-38-20-18(27)13(25)6-14(26)19(20)28/h2-6,10,15H,7-9H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t10-,15+/m1/s1
InChIKeyRLJUGFQBBKTVRR-BMIGLBTASA-N
XLogP1.62
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.87
LogP ≤ 51.62
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'}

Analyze (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 25181414) is (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@@H](NC(=O)C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is RLJUGFQBBKTVRR-BMIGLBTASA-N. The full InChI is InChI=1S/C23H20ClF4N3O7/c1-10(30-23(37)22(36)29-8-11-2-4-12(24)5-3-11)21(35)31-15(7-17(33)34)16(32)9-38-20-18(27)13(25)6-14(26)19(20)28/h2-6,10,15H,7-9H2,1H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t10-,15+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 561.87 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 25181414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).