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

C11H15NO3 — CID 57093732

IUPAC(2S)-2-(benzylamino)-3-methoxypropanoic acid
SMILESCOC[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-15-8-10(11(13)14)12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyNNHOHIZOTMVZGC-JTQLQIEISA-N
MW209.25 g/mol
LogP0.88
Rot. Bonds6

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

(2S)-2-(benzylamino)-3-methoxypropanoic acid (PubChem CID 57093732) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-methoxypropanoic acid
PubChem CID57093732
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(2S)-2-(benzylamino)-3-methoxypropanoic acid
SMILESCOC[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-15-8-10(11(13)14)12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyNNHOHIZOTMVZGC-JTQLQIEISA-N
XLogP0.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Lacosamide
CID 219078
Spm-6953
CID 10634426
N-benzyl-2-acetamido-3-methoxypropionamide
CID 21634109
2-(Benzylamino)acetic acid
CID 86965
N-(Phenylmethyl)aspartic acid
CID 21714
(R)-N-Benzyl-2-acetamido-3-hydroxypropionamide
CID 10889901
2-(Benzylamino)propan-1-ol
CID 138873
N-Benzylglycine ethyl ester
CID 80908
(S)2-Benzylamino-3-mercapto-propionic acid
CID 11052950
2-Benzylamino-3-mercapto-propionic acid
CID 15366953
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606
N-Benzylglycine Hydrochloride
CID 2756624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-methoxypropanoic acid (CID 57093732) is (2S)-2-(benzylamino)-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-methoxypropanoic acid is COC[C@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylamino)-3-methoxypropanoic acid?
The InChIKey is NNHOHIZOTMVZGC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3/c1-15-8-10(11(13)14)12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-methoxypropanoic acid?
(2S)-2-(benzylamino)-3-methoxypropanoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 57093732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).