CID 163724094

C11H21BN2O4 — CID 163724094

IUPAC—
SMILES[B]NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21BN2O4/c1-11(2,3)18-10(17)14-8(9(15)16)6-4-5-7-13-12/h8,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJTXSIGDSRMLUPN-UHFFFAOYSA-N
MW256.11 g/mol
LogP0.81
Rot. Bonds7

About CID 163724094

CID 163724094 (PubChem CID 163724094) has the molecular formula C11H21BN2O4 and a molecular weight of 256.11 g/mol.

Molecular Properties

Compound NameCID 163724094
PubChem CID163724094
Molecular FormulaC11H21BN2O4
Molecular Weight256.11 g/mol
Exact Mass256.16
IUPAC Name—
SMILES[B]NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21BN2O4/c1-11(2,3)18-10(17)14-8(9(15)16)6-4-5-7-13-12/h8,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJTXSIGDSRMLUPN-UHFFFAOYSA-N
XLogP0.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052

Frequently Asked Questions

What is the IUPAC name of CID 163724094?
The IUPAC name of CID 163724094 (CID 163724094) is not available.
What is the SMILES notation for CID 163724094?
The canonical SMILES for CID 163724094 is [B]NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of CID 163724094?
The InChIKey is JTXSIGDSRMLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN2O4/c1-11(2,3)18-10(17)14-8(9(15)16)6-4-5-7-13-12/h8,13H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of CID 163724094?
CID 163724094 has a molecular weight of 256.11 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163724094 is sourced from PubChem (CID 163724094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).