benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate

C13H18N2O4 — CID 172594651

IUPACbenzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate
SMILESC[C@H](N)C(=O)NCOCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(14)13(17)15-9-18-8-12(16)19-7-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyVETNAAFBKADFAA-JTQLQIEISA-N
MW266.30 g/mol
LogP0.17
Rot. Bonds7

About benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate

benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate (PubChem CID 172594651) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate
PubChem CID172594651
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namebenzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate
SMILESC[C@H](N)C(=O)NCOCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(14)13(17)15-9-18-8-12(16)19-7-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyVETNAAFBKADFAA-JTQLQIEISA-N
XLogP0.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286412
(2R)-2-amino-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286428
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl 2-(2-chloro-2-oxoethoxy)acetate
CID 86175241
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate?
The IUPAC name of benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate (CID 172594651) is benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate.
What is the SMILES notation for benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate?
The canonical SMILES for benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate is C[C@H](N)C(=O)NCOCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate?
The InChIKey is VETNAAFBKADFAA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(14)13(17)15-9-18-8-12(16)19-7-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate?
benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate has a molecular weight of 266.30 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(2S)-2-aminopropanoyl]amino]methoxy]acetate is sourced from PubChem (CID 172594651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).