CID 101226418

C14H21BN2O5 — CID 101226418

IUPAC—
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C14H20BN2O5/c1-17(2,3)15-14(21)16-10(13(20)22-4)7-9-5-6-11(18)12(19)8-9/h5-6,8,10H,7H2,1-4H3,(H2-,16,18,19,21)/q-1/p+1/t10-/m0/s1
InChIKeyBNQPKHRMDVJXEL-JTQLQIEISA-O
MW308.14 g/mol
LogP0.22
Rot. Bonds6

About CID 101226418

CID 101226418 (PubChem CID 101226418) has the molecular formula C14H21BN2O5 and a molecular weight of 308.14 g/mol.

Molecular Properties

Compound NameCID 101226418
PubChem CID101226418
Molecular FormulaC14H21BN2O5
Molecular Weight308.14 g/mol
Exact Mass308.15
IUPAC Name—
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C14H20BN2O5/c1-17(2,3)15-14(21)16-10(13(20)22-4)7-9-5-6-11(18)12(19)8-9/h5-6,8,10H,7H2,1-4H3,(H2-,16,18,19,21)/q-1/p+1/t10-/m0/s1
InChIKeyBNQPKHRMDVJXEL-JTQLQIEISA-O
XLogP0.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448

Frequently Asked Questions

What is the IUPAC name of CID 101226418?
The IUPAC name of CID 101226418 (CID 101226418) is not available.
What is the SMILES notation for CID 101226418?
The canonical SMILES for CID 101226418 is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[B-][N+](C)(C)C.
What is the InChIKey of CID 101226418?
The InChIKey is BNQPKHRMDVJXEL-JTQLQIEISA-O. The full InChI is InChI=1S/C14H20BN2O5/c1-17(2,3)15-14(21)16-10(13(20)22-4)7-9-5-6-11(18)12(19)8-9/h5-6,8,10H,7H2,1-4H3,(H2-,16,18,19,21)/q-1/p+1/t10-/m0/s1.
What are the key properties of CID 101226418?
CID 101226418 has a molecular weight of 308.14 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101226418 is sourced from PubChem (CID 101226418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).