(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide

C13H27NO3 — CID 87847856

IUPAC(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)N(C)CC(O)CO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)11(13(3,4)5)12(17)14(6)7-10(16)8-15/h9-11,15-16H,7-8H2,1-6H3/t10?,11-/m1/s1
InChIKeyQUEPGNDAAAJUDT-RRKGBCIJSA-N
MW245.36 g/mol
LogP1.12
Rot. Bonds5

About (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide

(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide (PubChem CID 87847856) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide
PubChem CID87847856
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)N(C)CC(O)CO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-9(2)11(13(3,4)5)12(17)14(6)7-10(16)8-15/h9-11,15-16H,7-8H2,1-6H3/t10?,11-/m1/s1
InChIKeyQUEPGNDAAAJUDT-RRKGBCIJSA-N
XLogP1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxypropyl)-N-methylcarbamoyl iodide
CID 154525602
(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 87847862
2-amino-N-(2-hydroxy-3-methoxypropyl)-N,3,3-trimethylbutanamide
CID 76911278
2-[bis(2,3-dihydroxypropyl)amino]-3-methylbutanoic acid
CID 23364153
2-[2-hydroxypropyl(methyl)amino]-2-methylpropanoic acid
CID 62819775
3-[2,2-dimethylpropyl(methyl)amino]propane-1,2-diol
CID 58066210
(1S)-N-[(2S)-2,3-dihydroxypropyl]-N,2,2-trimethylcyclopropane-1-carboxamide
CID 136580888
2-methyl-3-[methyl(2,3,3-trimethylbutanoyl)amino]propanoic acid
CID 120687256
2-amino-N-(1-hydroxypropan-2-yl)-N,3,3-trimethylbutanamide
CID 104551690
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
2-N,6-N-bis(2,3-dihydroxypropyl)-2-N,6-N-dimethylpyrazine-2,6-dicarboxamide
CID 22457886
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide?
The IUPAC name of (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide (CID 87847856) is (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide?
The canonical SMILES for (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide is CC(C)[C@H](C(=O)N(C)CC(O)CO)C(C)(C)C.
What is the InChIKey of (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide?
The InChIKey is QUEPGNDAAAJUDT-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H27NO3/c1-9(2)11(13(3,4)5)12(17)14(6)7-10(16)8-15/h9-11,15-16H,7-8H2,1-6H3/t10?,11-/m1/s1.
What are the key properties of (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide?
(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide has a molecular weight of 245.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide is sourced from PubChem (CID 87847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).