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

C12H16N2O5 — CID 146355907

IUPAC(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](C(=O)O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c13-11(17)7-10(12(18)19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2,(H2,13,17)(H,18,19)/t10-/m0/s1
InChIKeyVRXUWRLXBGVDKG-JTQLQIEISA-N
MW268.27 g/mol
LogP-0.48
Rot. Bonds7

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

(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid (PubChem CID 146355907) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
PubChem CID146355907
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](C(=O)O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c13-11(17)7-10(12(18)19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2,(H2,13,17)(H,18,19)/t10-/m0/s1
InChIKeyVRXUWRLXBGVDKG-JTQLQIEISA-N
XLogP-0.48
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
CID 174643242
(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide
CID 174779620
(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 174511333
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
4-amino-2-(dichloroamino)-4-oxobutanoic acid
CID 87518642
(2S)-2-[ethyl(hydroxy)amino]butanediamide;phenol
CID 87060830
benzene-1,4-diol;carbamic acid
CID 158152403
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
2-[N-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyanilino]acetic acid
CID 61235432
3-hydroxy-N-(4-hydroxyphenyl)-N-phenylpropanamide
CID 134339234
(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
2-(4-amino-N-propan-2-ylanilino)ethanol
CID 18793769

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid (CID 146355907) is (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid is NC(=O)C[C@@H](C(=O)O)N(CCO)c1ccc(O)cc1.
What is the InChIKey of (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
The InChIKey is VRXUWRLXBGVDKG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5/c13-11(17)7-10(12(18)19)14(5-6-15)8-1-3-9(16)4-2-8/h1-4,10,15-16H,5-7H2,(H2,13,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid?
(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 146355907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).