(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid

C12H16N2O5 — CID 174511333

IUPAC(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c13-10(7-11(17)18)12(19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7,13H2,(H,17,18)/t10-/m0/s1
InChIKeyKCRPFESUVUKRTP-JTQLQIEISA-N
MW268.27 g/mol
LogP-0.48
Rot. Bonds6

About (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid

(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid (PubChem CID 174511333) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
PubChem CID174511333
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c13-10(7-11(17)18)12(19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7,13H2,(H,17,18)/t10-/m0/s1
InChIKeyKCRPFESUVUKRTP-JTQLQIEISA-N
XLogP-0.48
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid (CID 174511333) is (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N(CCO)c1ccc(O)cc1.
What is the InChIKey of (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The InChIKey is KCRPFESUVUKRTP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5/c13-10(7-11(17)18)12(19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7,13H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 174511333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).