(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide

C12H18N2O2 — CID 61179301

IUPAC(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C12H18N2O2/c1-8(2)11(13)12(16)14-10-5-3-4-9(6-10)7-15/h3-6,8,11,15H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyPWAKNMCCQBHLJT-NSHDSACASA-N
MW222.29 g/mol
LogP1.10
Rot. Bonds4

About (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide (PubChem CID 61179301) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
PubChem CID61179301
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C12H18N2O2/c1-8(2)11(13)12(16)14-10-5-3-4-9(6-10)7-15/h3-6,8,11,15H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyPWAKNMCCQBHLJT-NSHDSACASA-N
XLogP1.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]pentanamide
CID 107568565
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657
(2S)-2-amino-N-[3-(carbamoylamino)phenyl]-3-methylbutanamide;hydrochloride
CID 119277862
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
2-(carbamoylamino)-N-[3-(hydroxymethyl)phenyl]-4-methylpentanamide
CID 60629921
2-amino-N-[3-(2,2-dimethylpropanoylamino)phenyl]-3-methylbutanamide
CID 61252448
3-amino-N-[3-(hydroxymethyl)phenyl]-2-methoxypropanamide
CID 106111620
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide (CID 61179301) is (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(CO)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide?
The InChIKey is PWAKNMCCQBHLJT-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)11(13)12(16)14-10-5-3-4-9(6-10)7-15/h3-6,8,11,15H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide has a molecular weight of 222.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 61179301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).