(2S)-2-(benzylamino)-3-hydroxypropanoic acid

C10H13NO3 — CID 853606

IUPAC(2S)-2-(benzylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccccc1
InChIInChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyCTSBUHPWELFRGB-VIFPVBQESA-N
MW195.22 g/mol
LogP0.22
Rot. Bonds5

About (2S)-2-(benzylamino)-3-hydroxypropanoic acid

(2S)-2-(benzylamino)-3-hydroxypropanoic acid (PubChem CID 853606) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-hydroxypropanoic acid
PubChem CID853606
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S)-2-(benzylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccccc1
InChIInChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyCTSBUHPWELFRGB-VIFPVBQESA-N
XLogP0.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-hydroxypropanoic acid (CID 853606) is (2S)-2-(benzylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-hydroxypropanoic acid?
The InChIKey is CTSBUHPWELFRGB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-hydroxypropanoic acid?
(2S)-2-(benzylamino)-3-hydroxypropanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 853606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).