CID 87647467

C21H35BN2O7 — CID 87647467

IUPAC—
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.CC(C)C[C@H](N)C(=O)O.[B]O
InChIInChI=1S/C15H21NO4.C6H13NO2.BHO/c1-11(2)9-13(14(17)18)16(3)15(19)20-10-12-7-5-4-6-8-12;1-4(2)3-5(7)6(8)9;1-2/h4-8,11,13H,9-10H2,1-3H3,(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9);2H/t13-;5-;/m00./s1
InChIKeyLPMWBWDQLVLFHX-GZACQJCVSA-N
MW438.33 g/mol
LogP2.26
Rot. Bonds9

About CID 87647467

CID 87647467 (PubChem CID 87647467) has the molecular formula C21H35BN2O7 and a molecular weight of 438.33 g/mol.

Molecular Properties

Compound NameCID 87647467
PubChem CID87647467
Molecular FormulaC21H35BN2O7
Molecular Weight438.33 g/mol
Exact Mass438.25
IUPAC Name—
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.CC(C)C[C@H](N)C(=O)O.[B]O
InChIInChI=1S/C15H21NO4.C6H13NO2.BHO/c1-11(2)9-13(14(17)18)16(3)15(19)20-10-12-7-5-4-6-8-12;1-4(2)3-5(7)6(8)9;1-2/h4-8,11,13H,9-10H2,1-3H3,(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9);2H/t13-;5-;/m00./s1
InChIKeyLPMWBWDQLVLFHX-GZACQJCVSA-N
XLogP2.26
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 70097248
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771

Frequently Asked Questions

What is the IUPAC name of CID 87647467?
The IUPAC name of CID 87647467 (CID 87647467) is not available.
What is the SMILES notation for CID 87647467?
The canonical SMILES for CID 87647467 is CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.CC(C)C[C@H](N)C(=O)O.[B]O.
What is the InChIKey of CID 87647467?
The InChIKey is LPMWBWDQLVLFHX-GZACQJCVSA-N. The full InChI is InChI=1S/C15H21NO4.C6H13NO2.BHO/c1-11(2)9-13(14(17)18)16(3)15(19)20-10-12-7-5-4-6-8-12;1-4(2)3-5(7)6(8)9;1-2/h4-8,11,13H,9-10H2,1-3H3,(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9);2H/t13-;5-;/m00./s1.
What are the key properties of CID 87647467?
CID 87647467 has a molecular weight of 438.33 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87647467 is sourced from PubChem (CID 87647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).