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

C14H16N2O7 — CID 70865153

IUPAC2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O7/c17-11(16(7-12(18)19)8-13(20)21)6-15-14(22)23-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,22)(H,18,19)(H,20,21)
InChIKeyFRKVRJUBBMPLJG-UHFFFAOYSA-N
MW324.29 g/mol
LogP-0.09
Rot. Bonds8

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

2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid (PubChem CID 70865153) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
PubChem CID70865153
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O7/c17-11(16(7-12(18)19)8-13(20)21)6-15-14(22)23-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,22)(H,18,19)(H,20,21)
InChIKeyFRKVRJUBBMPLJG-UHFFFAOYSA-N
XLogP-0.09
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 53497079
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
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
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetic acid
CID 169191681
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
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid (CID 70865153) is 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid?
The InChIKey is FRKVRJUBBMPLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7/c17-11(16(7-12(18)19)8-13(20)21)6-15-14(22)23-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,22)(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid?
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid has a molecular weight of 324.29 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 70865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).