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

C24H23F4N3O7 — CID 44570380

IUPAC(3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccccc1CNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N3O7/c1-11-5-3-4-6-13(11)9-29-23(36)24(37)30-12(2)22(35)31-16(8-18(33)34)17(32)10-38-21-19(27)14(25)7-15(26)20(21)28/h3-7,12,16H,8-10H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16-/m0/s1
InChIKeyTZZWQKUMLBKMAW-LRDDRELGSA-N
MW541.45 g/mol
LogP1.28
Rot. Bonds11

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

(3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 44570380) has the molecular formula C24H23F4N3O7 and a molecular weight of 541.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID44570380
Molecular FormulaC24H23F4N3O7
Molecular Weight541.45 g/mol
Exact Mass541.15
IUPAC Name(3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccccc1CNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N3O7/c1-11-5-3-4-6-13(11)9-29-23(36)24(37)30-12(2)22(35)31-16(8-18(33)34)17(32)10-38-21-19(27)14(25)7-15(26)20(21)28/h3-7,12,16H,8-10H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16-/m0/s1
InChIKeyTZZWQKUMLBKMAW-LRDDRELGSA-N
XLogP1.28
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 51.28
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-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 44570380) is (3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-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-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is Cc1ccccc1CNC(=O)C(=O)N[C@@H](C)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-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is TZZWQKUMLBKMAW-LRDDRELGSA-N. The full InChI is InChI=1S/C24H23F4N3O7/c1-11-5-3-4-6-13(11)9-29-23(36)24(37)30-12(2)22(35)31-16(8-18(33)34)17(32)10-38-21-19(27)14(25)7-15(26)20(21)28/h3-7,12,16H,8-10H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)(H,33,34)/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 541.45 g/mol, XLogP of 1.28, 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-[(2-methylphenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 44570380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).