3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid

C24H23B2F2N3O9 — CID 170597617

IUPAC3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CC(NC(=O)c2cc(F)c3c(c2)B(O)OC3)CN1C(=O)c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C24H23B2F2N3O9/c27-18-5-11(3-16-14(18)9-39-25(16)37)22(34)30-13-7-20(23(35)29-2-1-21(32)33)31(8-13)24(36)12-4-17-15(19(28)6-12)10-40-26(17)38/h3-6,13,20,37-38H,1-2,7-10H2,(H,29,35)(H,30,34)(H,32,33)/t13?,20-/m0/s1
InChIKeyXALGQMPBKHIUJW-JDOQCHFPSA-N
MW557.08 g/mol
LogP-2.00
Rot. Bonds7

About 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid

3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 170597617) has the molecular formula C24H23B2F2N3O9 and a molecular weight of 557.08 g/mol. Its IUPAC name is 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID170597617
Molecular FormulaC24H23B2F2N3O9
Molecular Weight557.08 g/mol
Exact Mass557.16
IUPAC Name3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CC(NC(=O)c2cc(F)c3c(c2)B(O)OC3)CN1C(=O)c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C24H23B2F2N3O9/c27-18-5-11(3-16-14(18)9-39-25(16)37)22(34)30-13-7-20(23(35)29-2-1-21(32)33)31(8-13)24(36)12-4-17-15(19(28)6-12)10-40-26(17)38/h3-6,13,20,37-38H,1-2,7-10H2,(H,29,35)(H,30,34)(H,32,33)/t13?,20-/m0/s1
InChIKeyXALGQMPBKHIUJW-JDOQCHFPSA-N
XLogP-2.00
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 170597617) is 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1CC(NC(=O)c2cc(F)c3c(c2)B(O)OC3)CN1C(=O)c1cc(F)c2c(c1)B(O)OC2.
What is the InChIKey of 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is XALGQMPBKHIUJW-JDOQCHFPSA-N. The full InChI is InChI=1S/C24H23B2F2N3O9/c27-18-5-11(3-16-14(18)9-39-25(16)37)22(34)30-13-7-20(23(35)29-2-1-21(32)33)31(8-13)24(36)12-4-17-15(19(28)6-12)10-40-26(17)38/h3-6,13,20,37-38H,1-2,7-10H2,(H,29,35)(H,30,34)(H,32,33)/t13?,20-/m0/s1.
What are the key properties of 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid?
3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 557.08 g/mol, XLogP of -2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170597617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).