2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid

C32H31N3O4 — CID 121447722

IUPAC2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c36-28(33-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-35(23-30(38)39)22-29(37)34-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,31-32H,21-23H2,(H,33,36)(H,34,37)(H,38,39)
InChIKeyUKIJWNSBWQGMFS-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.18
Rot. Bonds12

About 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid

2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 121447722) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid
PubChem CID121447722
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c36-28(33-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-35(23-30(38)39)22-29(37)34-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,31-32H,21-23H2,(H,33,36)(H,34,37)(H,38,39)
InChIKeyUKIJWNSBWQGMFS-UHFFFAOYSA-N
XLogP4.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-oxo-2-(1-phenylethylamino)ethyl]amino]acetic acid
CID 61012431
N-benzhydryl-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9333528
N-benzhydryl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964153
N-[2-(benzhydrylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 18104757
ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
CID 8557018
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
2-[[2-(benzhydrylamino)-2-oxoethyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 16554961
N-[furan-2-yl(phenyl)methyl]-2-(N-methylanilino)acetamide
CID 78807275
(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 99676698
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
2-chloro-N-[(S)-(4-chlorophenyl)-phenylmethyl]acetamide
CID 2466705
N-benzhydryl-2-(cyclopropylamino)acetamide
CID 60647106

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid (CID 121447722) is 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is UKIJWNSBWQGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c36-28(33-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)21-35(23-30(38)39)22-29(37)34-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,31-32H,21-23H2,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid?
2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 521.62 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(benzhydrylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 121447722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).