N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid

C7H17BN2O4 — CID 18335775

IUPACN-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid
SMILESCB(O)NCCC(=O)NC(CO)CO
InChIInChI=1S/C7H17BN2O4/c1-8(14)9-3-2-7(13)10-6(4-11)5-12/h6,9,11-12,14H,2-5H2,1H3,(H,10,13)
InChIKeyRONJTLPZTBLQFS-UHFFFAOYSA-N
MW204.03 g/mol
LogP-2.45
Rot. Bonds7

About N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid

N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid (PubChem CID 18335775) has the molecular formula C7H17BN2O4 and a molecular weight of 204.03 g/mol. Its IUPAC name is N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid
PubChem CID18335775
Molecular FormulaC7H17BN2O4
Molecular Weight204.03 g/mol
Exact Mass204.13
IUPAC NameN-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid
SMILESCB(O)NCCC(=O)NC(CO)CO
InChIInChI=1S/C7H17BN2O4/c1-8(14)9-3-2-7(13)10-6(4-11)5-12/h6,9,11-12,14H,2-5H2,1H3,(H,10,13)
InChIKeyRONJTLPZTBLQFS-UHFFFAOYSA-N
XLogP-2.45
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(1-hydroxypropan-2-yl)propanediamide
CID 23141053
3-amino-N-(1-hydroxypropan-2-yl)propanamide
CID 43500124
N,N'-bis(1,3-dihydroxypropan-2-yl)-2,2-dimethylpropanediamide
CID 60057093
3-(2-hydroxyethylamino)-N-propan-2-ylpropanamide
CID 62623949
3-amino-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65314333
3-(1,3-dihydroxypropan-2-ylamino)-N-methylpropanamide
CID 65314568
N,N'-bis[(2R)-1-hydroxypropan-2-yl]propanediamide
CID 87653999
3-(diethylamino)-N-(1-hydroxypropan-2-yl)propanamide
CID 87779545
3-[1,3-dihydroxypropan-2-yl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide
CID 88970251
N,N'-bis(1,3-dihydroxypropan-2-yl)propanediamide
CID 91140393
N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide
CID 123137002
N-(1-hydroxy-3-methoxypropan-2-yl)-3-(propanoylamino)propanamide
CID 137432466

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid?
The IUPAC name of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid (CID 18335775) is N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid?
The canonical SMILES for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid is CB(O)NCCC(=O)NC(CO)CO.
What is the InChIKey of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid?
The InChIKey is RONJTLPZTBLQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BN2O4/c1-8(14)9-3-2-7(13)10-6(4-11)5-12/h6,9,11-12,14H,2-5H2,1H3,(H,10,13).
What are the key properties of N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid?
N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid has a molecular weight of 204.03 g/mol, XLogP of -2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroxypropan-2-ylamino)-3-oxopropyl]-methylboronamidic acid is sourced from PubChem (CID 18335775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).