CID 58583120

C6H12B2N2O3 — CID 58583120

IUPAC—
SMILES[B]C(=O)N[C@H](CNB(C)O)C(C)=O
InChIInChI=1S/C6H12B2N2O3/c1-4(11)5(10-6(7)12)3-9-8(2)13/h5,9,13H,3H2,1-2H3,(H,10,12)/t5-/m1/s1
InChIKeyATKGWPGHKVPAGW-RXMQYKEDSA-N
MW181.80 g/mol
LogP-1.48
Rot. Bonds5

About CID 58583120

CID 58583120 (PubChem CID 58583120) has the molecular formula C6H12B2N2O3 and a molecular weight of 181.80 g/mol.

Molecular Properties

Compound NameCID 58583120
PubChem CID58583120
Molecular FormulaC6H12B2N2O3
Molecular Weight181.80 g/mol
Exact Mass182.10
IUPAC Name—
SMILES[B]C(=O)N[C@H](CNB(C)O)C(C)=O
InChIInChI=1S/C6H12B2N2O3/c1-4(11)5(10-6(7)12)3-9-8(2)13/h5,9,13H,3H2,1-2H3,(H,10,12)/t5-/m1/s1
InChIKeyATKGWPGHKVPAGW-RXMQYKEDSA-N
XLogP-1.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.80
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59124121
CID 59124121
N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid
CID 22089253
2-oxoheptan-3-ylcarbamic acid
CID 87957715
3-(methylamino)hexan-2-one
CID 90877104
N-(4-oxo-1-sulfanylpentan-3-yl)acetamide
CID 59749671
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
methyl N-(6-fluoro-2-oxohexan-3-yl)carbamate
CID 118376940
CID 153350102
CID 153350102
N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
CID 91037943
3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
CID 54565022
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786

Frequently Asked Questions

What is the IUPAC name of CID 58583120?
The IUPAC name of CID 58583120 (CID 58583120) is not available.
What is the SMILES notation for CID 58583120?
The canonical SMILES for CID 58583120 is [B]C(=O)N[C@H](CNB(C)O)C(C)=O.
What is the InChIKey of CID 58583120?
The InChIKey is ATKGWPGHKVPAGW-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12B2N2O3/c1-4(11)5(10-6(7)12)3-9-8(2)13/h5,9,13H,3H2,1-2H3,(H,10,12)/t5-/m1/s1.
What are the key properties of CID 58583120?
CID 58583120 has a molecular weight of 181.80 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58583120 is sourced from PubChem (CID 58583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).