[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine

C9H10AtNO3 — CID 175700349

IUPAC[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N[At]
InChIInChI=1S/C9H10AtNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyDKLLHTYSXIKUIX-QMMMGPOBSA-N
MW390.18 g/mol
LogP0.44
Rot. Bonds4

About [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine

[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine (PubChem CID 175700349) has the molecular formula C9H10AtNO3 and a molecular weight of 390.18 g/mol. Its IUPAC name is [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine.

Molecular Properties

Compound Name[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
PubChem CID175700349
Molecular FormulaC9H10AtNO3
Molecular Weight390.18 g/mol
Exact Mass390.05
IUPAC Name[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N[At]
InChIInChI=1S/C9H10AtNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyDKLLHTYSXIKUIX-QMMMGPOBSA-N
XLogP0.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid
CID 91120365
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine?
The IUPAC name of [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine (CID 175700349) is [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine.
What is the SMILES notation for [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine?
The canonical SMILES for [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine is O=C(O)[C@H](Cc1ccc(O)cc1)N[At].
What is the InChIKey of [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine?
The InChIKey is DKLLHTYSXIKUIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10AtNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)/t8-/m0/s1.
What are the key properties of [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine?
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine has a molecular weight of 390.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine is sourced from PubChem (CID 175700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).