2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid

C22H32N4O9 — CID 102214545

IUPAC2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O
InChIInChI=1S/C22H32N4O9/c27-18(23-11-17-5-2-1-3-6-17)12-24(9-10-26(15-21(32)33)16-22(34)35)7-4-8-25(13-19(28)29)14-20(30)31/h1-3,5-6H,4,7-16H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBADFAUFBLDGEKL-UHFFFAOYSA-N
MW496.52 g/mol
LogP-1.06
Rot. Bonds19

About 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid

2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid (PubChem CID 102214545) has the molecular formula C22H32N4O9 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
PubChem CID102214545
Molecular FormulaC22H32N4O9
Molecular Weight496.52 g/mol
Exact Mass496.22
IUPAC Name2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O
InChIInChI=1S/C22H32N4O9/c27-18(23-11-17-5-2-1-3-6-17)12-24(9-10-26(15-21(32)33)16-22(34)35)7-4-8-25(13-19(28)29)14-20(30)31/h1-3,5-6H,4,7-16H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyBADFAUFBLDGEKL-UHFFFAOYSA-N
XLogP-1.06
TPSA188.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
N-benzyl-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115666155
N-benzyl-2-(diethylamino)acetamide
CID 969777
N-benzyl-2-[ethyl(propyl)amino]acetamide
CID 142231835
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794939
3-[[2-(benzylamino)-2-oxoethyl]-(2-hydroxypropyl)amino]propanoic acid
CID 82326877
(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-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794959
2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10207760
2-[2-[[2-[[4-[3-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-3-oxopropyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794979
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid (CID 102214545) is 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid?
The InChIKey is BADFAUFBLDGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O9/c27-18(23-11-17-5-2-1-3-6-17)12-24(9-10-26(15-21(32)33)16-22(34)35)7-4-8-25(13-19(28)29)14-20(30)31/h1-3,5-6H,4,7-16H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid?
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid has a molecular weight of 496.52 g/mol, XLogP of -1.06, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 102214545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).