(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid

C14H19NO3 — CID 129392115

IUPAC(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
SMILESO=C(O)[C@@H](NCc1ccccc1)[C@@H]1CCCCO1
InChIInChI=1S/C14H19NO3/c16-14(17)13(12-8-4-5-9-18-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyXJLHYQGBGCQHNU-STQMWFEESA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid

(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid (PubChem CID 129392115) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
PubChem CID129392115
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid
SMILESO=C(O)[C@@H](NCc1ccccc1)[C@@H]1CCCCO1
InChIInChI=1S/C14H19NO3/c16-14(17)13(12-8-4-5-9-18-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17)/t12-,13-/m0/s1
InChIKeyXJLHYQGBGCQHNU-STQMWFEESA-N
XLogP1.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-2-(oxolan-3-yl)acetic acid
CID 54889756
(2R)-4-(benzylamino)-4-oxo-2-[(2R)-oxolan-2-yl]butanoic acid
CID 670915
benzyl N-[2-(benzylamino)-2-oxo-1-(oxolan-2-yl)ethyl]carbamate
CID 142383171
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806
(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392106
2-(2-methoxyethylamino)-2-(oxolan-2-yl)acetic acid
CID 82838234
1-(oxolan-2-yl)-2-phenylethanol
CID 65331018
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The IUPAC name of (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid (CID 129392115) is (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid is O=C(O)[C@@H](NCc1ccccc1)[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid?
The InChIKey is XJLHYQGBGCQHNU-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)13(12-8-4-5-9-18-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid?
(2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-2-[(2S)-oxan-2-yl]acetic acid is sourced from PubChem (CID 129392115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).