(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid

C18H18B2F2N2O8 — CID 142587652

IUPAC(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
SMILESO=C(NCC[C@H](NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C18H18B2F2N2O8/c21-13-7-9(1-3-11(13)19(29)30)16(25)23-6-5-15(18(27)28)24-17(26)10-2-4-12(20(31)32)14(22)8-10/h1-4,7-8,15,29-32H,5-6H2,(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeySNAPCMGWKWKWID-HNNXBMFYSA-N
MW449.97 g/mol
LogP-2.67
Rot. Bonds9

About (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid

(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid (PubChem CID 142587652) has the molecular formula C18H18B2F2N2O8 and a molecular weight of 449.97 g/mol. Its IUPAC name is (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
PubChem CID142587652
Molecular FormulaC18H18B2F2N2O8
Molecular Weight449.97 g/mol
Exact Mass450.12
IUPAC Name(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
SMILESO=C(NCC[C@H](NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)O)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C18H18B2F2N2O8/c21-13-7-9(1-3-11(13)19(29)30)16(25)23-6-5-15(18(27)28)24-17(26)10-2-4-12(20(31)32)14(22)8-10/h1-4,7-8,15,29-32H,5-6H2,(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeySNAPCMGWKWKWID-HNNXBMFYSA-N
XLogP-2.67
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
CID 172746463
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid (CID 142587652) is (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid is O=C(NCC[C@H](NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)O)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid?
The InChIKey is SNAPCMGWKWKWID-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18B2F2N2O8/c21-13-7-9(1-3-11(13)19(29)30)16(25)23-6-5-15(18(27)28)24-17(26)10-2-4-12(20(31)32)14(22)8-10/h1-4,7-8,15,29-32H,5-6H2,(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid?
(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid has a molecular weight of 449.97 g/mol, XLogP of -2.67, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 142587652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).