4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid

C12H17NO6 — CID 127256278

IUPAC4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid
SMILESC[C@H](N)c1ccc(O)cc1.O=C(O)C[C@@H](O)C(=O)O
InChIInChI=1S/C8H11NO.C4H6O5/c1-6(9)7-2-4-8(10)5-3-7;5-2(4(8)9)1-3(6)7/h2-6,10H,9H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m01/s1
InChIKeyDAXZTBVSSNGGTB-DUDYXQCISA-N
MW271.27 g/mol
LogP0.32
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid

4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid (PubChem CID 127256278) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid
PubChem CID127256278
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid
SMILESC[C@H](N)c1ccc(O)cc1.O=C(O)C[C@@H](O)C(=O)O
InChIInChI=1S/C8H11NO.C4H6O5/c1-6(9)7-2-4-8(10)5-3-7;5-2(4(8)9)1-3(6)7/h2-6,10H,9H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m01/s1
InChIKeyDAXZTBVSSNGGTB-DUDYXQCISA-N
XLogP0.32
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid?
The IUPAC name of 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid (CID 127256278) is 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid?
The canonical SMILES for 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid is C[C@H](N)c1ccc(O)cc1.O=C(O)C[C@@H](O)C(=O)O.
What is the InChIKey of 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid?
The InChIKey is DAXZTBVSSNGGTB-DUDYXQCISA-N. The full InChI is InChI=1S/C8H11NO.C4H6O5/c1-6(9)7-2-4-8(10)5-3-7;5-2(4(8)9)1-3(6)7/h2-6,10H,9H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m01/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid?
4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid has a molecular weight of 271.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]phenol;(2R)-2-hydroxybutanedioic acid is sourced from PubChem (CID 127256278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).