(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate

C9H12N2O3 — CID 175246483

IUPAC(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
SMILESNc1ccc(OC(=O)[C@@H](N)CO)cc1
InChIInChI=1S/C9H12N2O3/c10-6-1-3-7(4-2-6)14-9(13)8(11)5-12/h1-4,8,12H,5,10-11H2/t8-/m0/s1
InChIKeyALXWFDHKJHPISD-QMMMGPOBSA-N
MW196.21 g/mol
LogP-0.51
Rot. Bonds3

About (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate

(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate (PubChem CID 175246483) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
PubChem CID175246483
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
SMILESNc1ccc(OC(=O)[C@@H](N)CO)cc1
InChIInChI=1S/C9H12N2O3/c10-6-1-3-7(4-2-6)14-9(13)8(11)5-12/h1-4,8,12H,5,10-11H2/t8-/m0/s1
InChIKeyALXWFDHKJHPISD-QMMMGPOBSA-N
XLogP-0.51
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 141212230
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(4-acetylphenyl) (2R)-2-amino-3-hydroxypropanoate;2,2,2-trifluoroacetic acid
CID 69081364
(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate
CID 25234030
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67241631
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
(4-aminophenyl) 2-carbamoyloxyacetate
CID 67980081
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-chlorophenyl) 2,3-dihydroxypropanoate
CID 23616443
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
(4-aminophenyl) acetate;nitrous acid
CID 174579192

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate (CID 175246483) is (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate is Nc1ccc(OC(=O)[C@@H](N)CO)cc1.
What is the InChIKey of (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is ALXWFDHKJHPISD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-6-1-3-7(4-2-6)14-9(13)8(11)5-12/h1-4,8,12H,5,10-11H2/t8-/m0/s1.
What are the key properties of (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate?
(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 196.21 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 175246483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).