2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid

C22H25N3O6 — CID 53497079

IUPAC2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O6/c26-19(23-14-21(28)29)15-25(12-11-17-7-3-1-4-8-17)20(27)13-24-22(30)31-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,26)(H,24,30)(H,28,29)
InChIKeyZZNNQPJMZNQKTR-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.18
Rot. Bonds11

About 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid

2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid (PubChem CID 53497079) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
PubChem CID53497079
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H25N3O6/c26-19(23-14-21(28)29)15-25(12-11-17-7-3-1-4-8-17)20(27)13-24-22(30)31-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,26)(H,24,30)(H,28,29)
InChIKeyZZNNQPJMZNQKTR-UHFFFAOYSA-N
XLogP1.18
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
ethyl 2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-[[2-[2-methylpropyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 25184628
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
CID 53496809
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 165342996
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
2-[2-phenylethyl-(2-phenylmethoxyacetyl)amino]acetic acid
CID 119347329
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid (CID 53497079) is 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN(CCc1ccccc1)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is ZZNNQPJMZNQKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c26-19(23-14-21(28)29)15-25(12-11-17-7-3-1-4-8-17)20(27)13-24-22(30)31-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,26)(H,24,30)(H,28,29).
What are the key properties of 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 427.46 g/mol, XLogP of 1.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 53497079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).