methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

C13H17N3O5 — CID 165342996

IUPACmethyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESCOC(=O)CN(N)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O5/c1-20-12(18)8-16(14)11(17)7-15-13(19)21-9-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3,(H,15,19)
InChIKeyAGXPYSFCCCRUGL-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.21
Rot. Bonds6

About methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate

methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (PubChem CID 165342996) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
PubChem CID165342996
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
SMILESCOC(=O)CN(N)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O5/c1-20-12(18)8-16(14)11(17)7-15-13(19)21-9-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3,(H,15,19)
InChIKeyAGXPYSFCCCRUGL-UHFFFAOYSA-N
XLogP-0.21
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The IUPAC name of methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate (CID 165342996) is methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is COC(=O)CN(N)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
The InChIKey is AGXPYSFCCCRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-20-12(18)8-16(14)11(17)7-15-13(19)21-9-10-5-3-2-4-6-10/h2-6H,7-9,14H2,1H3,(H,15,19).
What are the key properties of methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate?
methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate has a molecular weight of 295.30 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 165342996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).