CID 68541836

C19H29BN3O6 — CID 68541836

IUPAC—
SMILESCC(C)C[C@H](N)O[B]Oc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C19H29BN3O6/c1-13(2)11-17(21)29-20-28-15-5-3-14(4-6-15)12-16(18(24)25)22-19(26)23-7-9-27-10-8-23/h3-6,13,16-17H,7-12,21H2,1-2H3,(H,22,26)(H,24,25)/t16-,17+/m0/s1
InChIKeyJNWYSTZBPJUKQO-DLBZAZTESA-N
MW406.27 g/mol
LogP0.98
Rot. Bonds10

About CID 68541836

CID 68541836 (PubChem CID 68541836) has the molecular formula C19H29BN3O6 and a molecular weight of 406.27 g/mol.

Molecular Properties

Compound NameCID 68541836
PubChem CID68541836
Molecular FormulaC19H29BN3O6
Molecular Weight406.27 g/mol
Exact Mass406.21
IUPAC Name—
SMILESCC(C)C[C@H](N)O[B]Oc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C19H29BN3O6/c1-13(2)11-17(21)29-20-28-15-5-3-14(4-6-15)12-16(18(24)25)22-19(26)23-7-9-27-10-8-23/h3-6,13,16-17H,7-12,21H2,1-2H3,(H,22,26)(H,24,25)/t16-,17+/m0/s1
InChIKeyJNWYSTZBPJUKQO-DLBZAZTESA-N
XLogP0.98
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
(2R)-4-methyl-2-[1-(morpholine-4-carbonylamino)-2-phenylethyl]pentanoic acid
CID 70065737
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981
2-(4-methoxyphenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]acetamide
CID 110285557
(2R)-2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 54018599
2-(morpholine-4-carbonylamino)-3-quinolin-6-ylpropanoic acid
CID 21356519
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004

Frequently Asked Questions

What is the IUPAC name of CID 68541836?
The IUPAC name of CID 68541836 (CID 68541836) is not available.
What is the SMILES notation for CID 68541836?
The canonical SMILES for CID 68541836 is CC(C)C[C@H](N)O[B]Oc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)O)cc1.
What is the InChIKey of CID 68541836?
The InChIKey is JNWYSTZBPJUKQO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29BN3O6/c1-13(2)11-17(21)29-20-28-15-5-3-14(4-6-15)12-16(18(24)25)22-19(26)23-7-9-27-10-8-23/h3-6,13,16-17H,7-12,21H2,1-2H3,(H,22,26)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of CID 68541836?
CID 68541836 has a molecular weight of 406.27 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68541836 is sourced from PubChem (CID 68541836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).