CID 145148845

C12H21BN2O4 — CID 145148845

IUPAC—
SMILES[B]CC(=O)NCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C12H21BN2O4/c1-8(2)3-9(4-12(18)19)6-14-11(17)7-15-10(16)5-13/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyPMQOCCFJBZOUJN-VIFPVBQESA-N
MW268.12 g/mol
LogP-0.06
Rot. Bonds9

About CID 145148845

CID 145148845 (PubChem CID 145148845) has the molecular formula C12H21BN2O4 and a molecular weight of 268.12 g/mol.

Molecular Properties

Compound NameCID 145148845
PubChem CID145148845
Molecular FormulaC12H21BN2O4
Molecular Weight268.12 g/mol
Exact Mass268.16
IUPAC Name—
SMILES[B]CC(=O)NCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C12H21BN2O4/c1-8(2)3-9(4-12(18)19)6-14-11(17)7-15-10(16)5-13/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyPMQOCCFJBZOUJN-VIFPVBQESA-N
XLogP-0.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-3-[[[2-(cyclopentylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493498
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074

Frequently Asked Questions

What is the IUPAC name of CID 145148845?
The IUPAC name of CID 145148845 (CID 145148845) is not available.
What is the SMILES notation for CID 145148845?
The canonical SMILES for CID 145148845 is [B]CC(=O)NCC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of CID 145148845?
The InChIKey is PMQOCCFJBZOUJN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21BN2O4/c1-8(2)3-9(4-12(18)19)6-14-11(17)7-15-10(16)5-13/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of CID 145148845?
CID 145148845 has a molecular weight of 268.12 g/mol, XLogP of -0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145148845 is sourced from PubChem (CID 145148845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).