(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one

C10H12ClNO3 — CID 160509482

IUPAC(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(O)c(O)c1)NCl
InChIInChI=1S/C10H12ClNO3/c1-6(13)8(12-11)4-7-2-3-9(14)10(15)5-7/h2-3,5,8,12,14-15H,4H2,1H3/t8-/m0/s1
InChIKeyQSVXDEZRFWDMRV-QMMMGPOBSA-N
MW229.66 g/mol
LogP1.34
Rot. Bonds4

About (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one

(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one (PubChem CID 160509482) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
PubChem CID160509482
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(O)c(O)c1)NCl
InChIInChI=1S/C10H12ClNO3/c1-6(13)8(12-11)4-7-2-3-9(14)10(15)5-7/h2-3,5,8,12,14-15H,4H2,1H3/t8-/m0/s1
InChIKeyQSVXDEZRFWDMRV-QMMMGPOBSA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one?
The IUPAC name of (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one (CID 160509482) is (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one?
The canonical SMILES for (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one is CC(=O)[C@H](Cc1ccc(O)c(O)c1)NCl.
What is the InChIKey of (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one?
The InChIKey is QSVXDEZRFWDMRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6(13)8(12-11)4-7-2-3-9(14)10(15)5-7/h2-3,5,8,12,14-15H,4H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one?
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one has a molecular weight of 229.66 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one is sourced from PubChem (CID 160509482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).