3-(1,3-dihydroxypropan-2-ylamino)propanoic acid

C6H13NO4 — CID 65313939

IUPAC3-(1,3-dihydroxypropan-2-ylamino)propanoic acid
SMILESO=C(O)CCNC(CO)CO
InChIInChI=1S/C6H13NO4/c8-3-5(4-9)7-2-1-6(10)11/h5,7-9H,1-4H2,(H,10,11)
InChIKeyMVTSNRCVKHMBSZ-UHFFFAOYSA-N
MW163.17 g/mol
LogP-1.60
Rot. Bonds6

About 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid

3-(1,3-dihydroxypropan-2-ylamino)propanoic acid (PubChem CID 65313939) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylamino)propanoic acid
PubChem CID65313939
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name3-(1,3-dihydroxypropan-2-ylamino)propanoic acid
SMILESO=C(O)CCNC(CO)CO
InChIInChI=1S/C6H13NO4/c8-3-5(4-9)7-2-1-6(10)11/h5,7-9H,1-4H2,(H,10,11)
InChIKeyMVTSNRCVKHMBSZ-UHFFFAOYSA-N
XLogP-1.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-beta-alanine
CID 222905
L-N-Carboxymethylserine
CID 435401
Propanoic acid, 3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-2-methyl-
CID 88894421
3-[(3-Hydroxypropyl)amino]propanoic acid
CID 13973648
(R)-beta-alanopine
CID 24906320
beta-Alanopine
CID 24906305
(S)-beta-alanopine
CID 24906319
3-(2-Hydroxyethylazaniumyl)propanoate
CID 36690572
N-(tris(hydroxymethyl)methyl)-beta-alanine
CID 10418393
N-[bis(hydroxymethyl)methyl]glycine
CID 18964105
Methyl 3-[(2-Hydroxyethyl)amino]propanoate
CID 22352926
N-[1,1-bis(hydroxymethyl)ethyl]-beta-alanine
CID 81963088

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid (CID 65313939) is 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid is O=C(O)CCNC(CO)CO.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
The InChIKey is MVTSNRCVKHMBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c8-3-5(4-9)7-2-1-6(10)11/h5,7-9H,1-4H2,(H,10,11).
What are the key properties of 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid?
3-(1,3-dihydroxypropan-2-ylamino)propanoic acid has a molecular weight of 163.17 g/mol, XLogP of -1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylamino)propanoic acid is sourced from PubChem (CID 65313939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).