2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C18H32N4O9 — CID 88634829

IUPAC2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCC(C(=O)N(CCCCCCN)C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H32N4O9/c1-13(17(29)22(18(30)31)7-5-3-2-4-6-19)21(12-16(27)28)9-8-20(10-14(23)24)11-15(25)26/h13H,2-12,19H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,30,31)
InChIKeyNKBIDDLJFVCDET-UHFFFAOYSA-N
MW448.47 g/mol
LogP-0.74
Rot. Bonds17

About 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 88634829) has the molecular formula C18H32N4O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID88634829
Molecular FormulaC18H32N4O9
Molecular Weight448.47 g/mol
Exact Mass448.22
IUPAC Name2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESCC(C(=O)N(CCCCCCN)C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H32N4O9/c1-13(17(29)22(18(30)31)7-5-3-2-4-6-19)21(12-16(27)28)9-8-20(10-14(23)24)11-15(25)26/h13H,2-12,19H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,30,31)
InChIKeyNKBIDDLJFVCDET-UHFFFAOYSA-N
XLogP-0.74
TPSA202.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

6-aminohexyl(carboxy)carbamic acid
CID 175058839
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 19033802
2-[4-aminobutyl(methyl)amino]acetic acid
CID 144844838
2-[4-aminobutyl(methyl)amino]acetic acid;azane
CID 172717710
2-[2-(dimethylamino)ethyl-[1-(dimethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 107425598
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(dicarboxyamino)ethyl]amino]acetic acid
CID 162650940
2-[bis(3-aminopropyl)amino]acetic acid
CID 15799499
2-[(2-amino-2-oxoethyl)-(3-aminopropyl)amino]acetic acid
CID 107440465
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbamic acid
CID 146494251
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 88634829) is 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is CC(C(=O)N(CCCCCCN)C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is NKBIDDLJFVCDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O9/c1-13(17(29)22(18(30)31)7-5-3-2-4-6-19)21(12-16(27)28)9-8-20(10-14(23)24)11-15(25)26/h13H,2-12,19H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,30,31).
What are the key properties of 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 448.47 g/mol, XLogP of -0.74, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 88634829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).