2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol

C9H21NO2 — CID 96980583

IUPAC2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol
SMILESCC[C@@H](C)[C@H](C)NC(CO)CO
InChIInChI=1S/C9H21NO2/c1-4-7(2)8(3)10-9(5-11)6-12/h7-12H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyRBEAVIPKMIJVQS-SFYZADRCSA-N
MW175.27 g/mol
LogP0.36
Rot. Bonds6

About 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol

2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol (PubChem CID 96980583) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol
PubChem CID96980583
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol
SMILESCC[C@@H](C)[C@H](C)NC(CO)CO
InChIInChI=1S/C9H21NO2/c1-4-7(2)8(3)10-9(5-11)6-12/h7-12H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyRBEAVIPKMIJVQS-SFYZADRCSA-N
XLogP0.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S,3R)-3-methylpentan-2-yl]amino]butan-1-ol
CID 28724744
3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
3-ethyl-N-(3-methylpentan-2-yl)pentan-2-amine
CID 63841917
(4S)-4-[[(2R,3R)-3-methylpentan-2-yl]amino]pentan-1-ol
CID 97051592
3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid
CID 79392374
2-[[(3R,5S)-5-methylheptan-3-yl]amino]propane-1,3-diol
CID 96980936
(2S)-2-(1-hydroxypropan-2-ylamino)butan-1-ol
CID 55300150
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
CID 139900903
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188
2-(heptan-4-ylamino)-3-methylpentan-1-ol
CID 115677280
(2R)-2-[[(3R)-2-methylpentan-3-yl]amino]butan-1-ol
CID 93285453

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol (CID 96980583) is 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol is CC[C@@H](C)[C@H](C)NC(CO)CO.
What is the InChIKey of 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol?
The InChIKey is RBEAVIPKMIJVQS-SFYZADRCSA-N. The full InChI is InChI=1S/C9H21NO2/c1-4-7(2)8(3)10-9(5-11)6-12/h7-12H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol?
2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol has a molecular weight of 175.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 96980583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).