CID 20736387

C13H19BFN3O6 — CID 20736387

IUPAC—
SMILES[B]N(CC(=O)NC(CC(=O)O)C(=O)N(C)C(F)C(C)=O)C(=O)CC
InChIInChI=1S/C13H19BFN3O6/c1-4-10(21)18(14)6-9(20)16-8(5-11(22)23)13(24)17(3)12(15)7(2)19/h8,12H,4-6H2,1-3H3,(H,16,20)(H,22,23)
InChIKeyWIJVNSHKSLBOHR-UHFFFAOYSA-N
MW343.12 g/mol
LogP-1.39
Rot. Bonds9

About CID 20736387

CID 20736387 (PubChem CID 20736387) has the molecular formula C13H19BFN3O6 and a molecular weight of 343.12 g/mol.

Molecular Properties

Compound NameCID 20736387
PubChem CID20736387
Molecular FormulaC13H19BFN3O6
Molecular Weight343.12 g/mol
Exact Mass343.14
IUPAC Name—
SMILES[B]N(CC(=O)NC(CC(=O)O)C(=O)N(C)C(F)C(C)=O)C(=O)CC
InChIInChI=1S/C13H19BFN3O6/c1-4-10(21)18(14)6-9(20)16-8(5-11(22)23)13(24)17(3)12(15)7(2)19/h8,12H,4-6H2,1-3H3,(H,16,20)(H,22,23)
InChIKeyWIJVNSHKSLBOHR-UHFFFAOYSA-N
XLogP-1.39
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-2-(3-Carboxy-propionylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 44395398
Ala-Asp-Gly
CID 13891595
(S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)-succinamic acid
CID 10696587
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474
(S)-3-Amino-N-((S)-1-carbamoyl-ethyl)-succinamic acid
CID 44398529
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
(3S)-3-carbamoyl-3-acetamidopropanoic acid
CID 7019845
(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
CID 11858072
(3R)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44369379
(3R)-3-amino-4-oxo-4-[[(2S)-pentan-2-yl]amino]butanoic acid
CID 44369386
(3R)-3-amino-4-[[(2S)-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369650
(3S)-3-amino-4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoic acid
CID 44383282

Frequently Asked Questions

What is the IUPAC name of CID 20736387?
The IUPAC name of CID 20736387 (CID 20736387) is not available.
What is the SMILES notation for CID 20736387?
The canonical SMILES for CID 20736387 is [B]N(CC(=O)NC(CC(=O)O)C(=O)N(C)C(F)C(C)=O)C(=O)CC.
What is the InChIKey of CID 20736387?
The InChIKey is WIJVNSHKSLBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFN3O6/c1-4-10(21)18(14)6-9(20)16-8(5-11(22)23)13(24)17(3)12(15)7(2)19/h8,12H,4-6H2,1-3H3,(H,16,20)(H,22,23).
What are the key properties of CID 20736387?
CID 20736387 has a molecular weight of 343.12 g/mol, XLogP of -1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20736387 is sourced from PubChem (CID 20736387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).