(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

C14H19NO4 — CID 134916428

IUPAC(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C14H19NO4/c1-14(2)18-9-11(19-14)12(13(16)17)15-8-10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyYLCBZFOIACBHIX-VXGBXAGGSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds5

About (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 134916428) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID134916428
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C)OC[C@H]([C@@H](NCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C14H19NO4/c1-14(2)18-9-11(19-14)12(13(16)17)15-8-10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyYLCBZFOIACBHIX-VXGBXAGGSA-N
XLogP1.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Benzylamino)-4-isopropoxy-4-oxobutanoic acid
CID 661704
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
3-(Benzylamino)-5-methyloxolan-2-one;hydrochloride
CID 71455997
3-(Benzylamino)oxolan-2-one
CID 43824123
3-(Benzylamino)oxolane-3-carboxylic acid hydrochloride
CID 91654576
(3R)-3-(benzylamino)oxolane-3-carboxylic acid
CID 95380078
L-Threonine, N-(phenylmethyl)-
CID 12125388
(3S)-3-(benzylamino)oxolan-2-one
CID 44174536
(2S)-2-(benzylamino)-3-methoxypropanoic acid
CID 57093732
tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate
CID 121345418
Methyl 2-[(2,3-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 121517500
Methyl 2-[(2,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 121523886

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (CID 134916428) is (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is CC1(C)OC[C@H]([C@@H](NCc2ccccc2)C(=O)O)O1.
What is the InChIKey of (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is YLCBZFOIACBHIX-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2)18-9-11(19-14)12(13(16)17)15-8-10-6-4-3-5-7-10/h3-7,11-12,15H,8-9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
(2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 134916428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).