CID 90277094

C21H29BN2O5 — CID 90277094

IUPAC—
SMILES[B]O/C=N/[C@@H](Cc1ccc(OCCC=C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C21H29BN2O5/c1-5-6-11-28-17-9-7-16(8-10-17)13-18(23-14-29-22)20(25)24-19(12-15(2)3)21(26)27-4/h5,7-10,14-15,18-19H,1,6,11-13H2,2-4H3,(H,24,25)/b23-14+/t18-,19-/m0/s1
InChIKeyWMJGFZFBYWWPTJ-DENSEHQSSA-N
MW400.28 g/mol
LogP2.38
Rot. Bonds13

About CID 90277094

CID 90277094 (PubChem CID 90277094) has the molecular formula C21H29BN2O5 and a molecular weight of 400.28 g/mol.

Molecular Properties

Compound NameCID 90277094
PubChem CID90277094
Molecular FormulaC21H29BN2O5
Molecular Weight400.28 g/mol
Exact Mass400.22
IUPAC Name—
SMILES[B]O/C=N/[C@@H](Cc1ccc(OCCC=C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C21H29BN2O5/c1-5-6-11-28-17-9-7-16(8-10-17)13-18(23-14-29-22)20(25)24-19(12-15(2)3)21(26)27-4/h5,7-10,14-15,18-19H,1,6,11-13H2,2-4H3,(H,24,25)/b23-14+/t18-,19-/m0/s1
InChIKeyWMJGFZFBYWWPTJ-DENSEHQSSA-N
XLogP2.38
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983521
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 135515232
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
CID 66846969
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 70153736
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641

Frequently Asked Questions

What is the IUPAC name of CID 90277094?
The IUPAC name of CID 90277094 (CID 90277094) is not available.
What is the SMILES notation for CID 90277094?
The canonical SMILES for CID 90277094 is [B]O/C=N/[C@@H](Cc1ccc(OCCC=C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of CID 90277094?
The InChIKey is WMJGFZFBYWWPTJ-DENSEHQSSA-N. The full InChI is InChI=1S/C21H29BN2O5/c1-5-6-11-28-17-9-7-16(8-10-17)13-18(23-14-29-22)20(25)24-19(12-15(2)3)21(26)27-4/h5,7-10,14-15,18-19H,1,6,11-13H2,2-4H3,(H,24,25)/b23-14+/t18-,19-/m0/s1.
What are the key properties of CID 90277094?
CID 90277094 has a molecular weight of 400.28 g/mol, XLogP of 2.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90277094 is sourced from PubChem (CID 90277094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).