(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid

C14H25N3O8 — CID 90249102

IUPAC(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25N3O8/c15-4-2-1-3-10(14(24)25)17(9-13(22)23)6-5-16(7-11(18)19)8-12(20)21/h10H,1-9,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyTWCOOJLVCGTLKX-JTQLQIEISA-N
MW363.37 g/mol
LogP-1.57
Rot. Bonds15

About (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid

(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid (PubChem CID 90249102) has the molecular formula C14H25N3O8 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
PubChem CID90249102
Molecular FormulaC14H25N3O8
Molecular Weight363.37 g/mol
Exact Mass363.16
IUPAC Name(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25N3O8/c15-4-2-1-3-10(14(24)25)17(9-13(22)23)6-5-16(7-11(18)19)8-12(20)21/h10H,1-9,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyTWCOOJLVCGTLKX-JTQLQIEISA-N
XLogP-1.57
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;bis((2S)-2,6-diaminohexanoic acid);gadolinium(3+)
CID 138397469
CID 58262384
CID 58262384
2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 88634829
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[bis(3-aminopropyl)amino]acetic acid
CID 15799499
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid (CID 90249102) is (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid?
The InChIKey is TWCOOJLVCGTLKX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25N3O8/c15-4-2-1-3-10(14(24)25)17(9-13(22)23)6-5-16(7-11(18)19)8-12(20)21/h10H,1-9,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid?
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid has a molecular weight of 363.37 g/mol, XLogP of -1.57, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid is sourced from PubChem (CID 90249102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).