2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide

C13H20N2O2 — CID 114010258

IUPAC2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15-11(8-16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8,14H2,1-2H3,(H,15,17)/t11-,12?/m1/s1
InChIKeyJJRZHBVNGRKIBU-JHJMLUEUSA-N
MW236.31 g/mol
LogP0.82
Rot. Bonds5

About 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide

2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide (PubChem CID 114010258) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
PubChem CID114010258
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15-11(8-16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8,14H2,1-2H3,(H,15,17)/t11-,12?/m1/s1
InChIKeyJJRZHBVNGRKIBU-JHJMLUEUSA-N
XLogP0.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
2-amino-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 63183868
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
(2S)-2-amino-N-[(1S,2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,2-diphenylethyl]-3-methylbutanamide
CID 56956524
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenylpropanamide
CID 107863190
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylpentanamide
CID 113258887
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
(2S)-2-hydroxy-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 75483745

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide (CID 114010258) is 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide is CC(C)C(N)C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide?
The InChIKey is JJRZHBVNGRKIBU-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15-11(8-16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8,14H2,1-2H3,(H,15,17)/t11-,12?/m1/s1.
What are the key properties of 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide?
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide is sourced from PubChem (CID 114010258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).