(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one

C13H19NO3 — CID 167659155

IUPAC(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(O)c(OC(C)C)c1
InChIInChI=1S/C13H19NO3/c1-8(2)17-13-7-10(4-5-12(13)16)6-11(14)9(3)15/h4-5,7-8,11,16H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyREMQSJOBMCHERJ-NSHDSACASA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds5

About (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one

(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one (PubChem CID 167659155) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
PubChem CID167659155
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(O)c(OC(C)C)c1
InChIInChI=1S/C13H19NO3/c1-8(2)17-13-7-10(4-5-12(13)16)6-11(14)9(3)15/h4-5,7-8,11,16H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyREMQSJOBMCHERJ-NSHDSACASA-N
XLogP1.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
CID 121288700
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
CID 163965464
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid
CID 126677647
methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
CID 10803724
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-amino-3-(4-hydroxy-3-methylphenyl)propanamide
CID 90701123

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one (CID 167659155) is (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one is CC(=O)[C@@H](N)Cc1ccc(O)c(OC(C)C)c1.
What is the InChIKey of (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one?
The InChIKey is REMQSJOBMCHERJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)17-13-7-10(4-5-12(13)16)6-11(14)9(3)15/h4-5,7-8,11,16H,6,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one?
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one is sourced from PubChem (CID 167659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).