2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid

C16H29N3O8 — CID 23524479

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
SMILESCCCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyKLZORXRCOPTKJH-UHFFFAOYSA-N
MW391.42 g/mol
LogP-1.22
Rot. Bonds17

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 23524479) has the molecular formula C16H29N3O8 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID23524479
Molecular FormulaC16H29N3O8
Molecular Weight391.42 g/mol
Exact Mass391.20
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
SMILESCCCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyKLZORXRCOPTKJH-UHFFFAOYSA-N
XLogP-1.22
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]amino]acetamide
CID 168986576
N-[2-(2-butoxyethoxy)ethyl]propanamide
CID 153105198
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(2-phosphorosooxyethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 163948609
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[[2-(2-butoxyethylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912838
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
CID 88945107
2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid
CID 162305433
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 58606922
2-[bis(2-acetamidoethyl)amino]-N-(2-propoxyethyl)acetamide
CID 59098642

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid (CID 23524479) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid is CCCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is KLZORXRCOPTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O8/c1-2-3-7-27-8-4-17-13(20)9-18(10-14(21)22)5-6-19(11-15(23)24)12-16(25)26/h2-12H2,1H3,(H,17,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 391.42 g/mol, XLogP of -1.22, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 23524479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).