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

C25H25F4N3O7 — CID 44570623

IUPAC(3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1cccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C25H25F4N3O7/c1-12-4-3-5-14(8-12)6-7-30-24(37)25(38)31-13(2)23(36)32-17(10-19(34)35)18(33)11-39-22-20(28)15(26)9-16(27)21(22)29/h3-5,8-9,13,17H,6-7,10-11H2,1-2H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t13-,17-/m0/s1
InChIKeyXVZQSTFHSSMRCP-GUYCJALGSA-N
MW555.48 g/mol
LogP1.32
Rot. Bonds12

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

(3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 44570623) has the molecular formula C25H25F4N3O7 and a molecular weight of 555.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-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-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID44570623
Molecular FormulaC25H25F4N3O7
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name(3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1cccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C25H25F4N3O7/c1-12-4-3-5-14(8-12)6-7-30-24(37)25(38)31-13(2)23(36)32-17(10-19(34)35)18(33)11-39-22-20(28)15(26)9-16(27)21(22)29/h3-5,8-9,13,17H,6-7,10-11H2,1-2H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t13-,17-/m0/s1
InChIKeyXVZQSTFHSSMRCP-GUYCJALGSA-N
XLogP1.32
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 51.32
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-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-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-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 44570623) is (3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-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-(3-methylphenyl)ethylamino]-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-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is Cc1cccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is XVZQSTFHSSMRCP-GUYCJALGSA-N. The full InChI is InChI=1S/C25H25F4N3O7/c1-12-4-3-5-14(8-12)6-7-30-24(37)25(38)31-13(2)23(36)32-17(10-19(34)35)18(33)11-39-22-20(28)15(26)9-16(27)21(22)29/h3-5,8-9,13,17H,6-7,10-11H2,1-2H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t13-,17-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-[2-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 555.48 g/mol, XLogP of 1.32, 12 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-(3-methylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 44570623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).