(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide

C16H26N2O3 — CID 119751623

IUPAC(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
SMILESCc1cccc(OCC(O)CNC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-11-6-5-7-13(8-11)21-10-12(19)9-18-15(20)14(17)16(2,3)4/h5-8,12,14,19H,9-10,17H2,1-4H3,(H,18,20)/t12?,14-/m1/s1
InChIKeyKKNQNWXPMZMRSF-TYZXPVIJSA-N
MW294.39 g/mol
LogP1.22
Rot. Bonds6

About (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide (PubChem CID 119751623) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
PubChem CID119751623
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
SMILESCc1cccc(OCC(O)CNC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-11-6-5-7-13(8-11)21-10-12(19)9-18-15(20)14(17)16(2,3)4/h5-8,12,14,19H,9-10,17H2,1-4H3,(H,18,20)/t12?,14-/m1/s1
InChIKeyKKNQNWXPMZMRSF-TYZXPVIJSA-N
XLogP1.22
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
1-(2,3-dimethylphenyl)-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110907958
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
1-benzyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904579
2-(2-fluorophenyl)-N-[2-hydroxy-3-(3-methylphenoxy)propyl]propanamide
CID 111110453
2-(4-chlorophenyl)-N-[2-hydroxy-3-(3-methylphenoxy)propyl]acetamide
CID 110904498
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
CID 119304985
tert-butyl N-[(2S)-1-[[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 95280819
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
1-(4-fluorophenyl)-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904652
N-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677837
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide (CID 119751623) is (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide is Cc1cccc(OCC(O)CNC(=O)[C@@H](N)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide?
The InChIKey is KKNQNWXPMZMRSF-TYZXPVIJSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11-6-5-7-13(8-11)21-10-12(19)9-18-15(20)14(17)16(2,3)4/h5-8,12,14,19H,9-10,17H2,1-4H3,(H,18,20)/t12?,14-/m1/s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide has a molecular weight of 294.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119751623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).