2-[(1,1-diamino-2-octyldecyl)amino]acetic acid

C20H43N3O2 — CID 87200789

IUPAC2-[(1,1-diamino-2-octyldecyl)amino]acetic acid
SMILESCCCCCCCCC(CCCCCCCC)C(N)(N)NCC(=O)O
InChIInChI=1S/C20H43N3O2/c1-3-5-7-9-11-13-15-18(16-14-12-10-8-6-4-2)20(21,22)23-17-19(24)25/h18,23H,3-17,21-22H2,1-2H3,(H,24,25)
InChIKeyOXDJXAQWYFVNBC-UHFFFAOYSA-N
MW357.58 g/mol
LogP4.35
Rot. Bonds18

About 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid

2-[(1,1-diamino-2-octyldecyl)amino]acetic acid (PubChem CID 87200789) has the molecular formula C20H43N3O2 and a molecular weight of 357.58 g/mol. Its IUPAC name is 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-diamino-2-octyldecyl)amino]acetic acid
PubChem CID87200789
Molecular FormulaC20H43N3O2
Molecular Weight357.58 g/mol
Exact Mass357.34
IUPAC Name2-[(1,1-diamino-2-octyldecyl)amino]acetic acid
SMILESCCCCCCCCC(CCCCCCCC)C(N)(N)NCC(=O)O
InChIInChI=1S/C20H43N3O2/c1-3-5-7-9-11-13-15-18(16-14-12-10-8-6-4-2)20(21,22)23-17-19(24)25/h18,23H,3-17,21-22H2,1-2H3,(H,24,25)
InChIKeyOXDJXAQWYFVNBC-UHFFFAOYSA-N
XLogP4.35
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 19902938
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azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2,3-dimethyldecan-2-amine;propanoic acid
CID 173175223
4-(trifluoromethyl)decanoic acid
CID 88597361
3-hexyl-2-methylundecan-2-amine
CID 89005835
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-aminononanoic acid
CID 2832746
2-(1,1-diaminoethylamino)acetic acid
CID 87239108
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid (CID 87200789) is 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid is CCCCCCCCC(CCCCCCCC)C(N)(N)NCC(=O)O.
What is the InChIKey of 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid?
The InChIKey is OXDJXAQWYFVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N3O2/c1-3-5-7-9-11-13-15-18(16-14-12-10-8-6-4-2)20(21,22)23-17-19(24)25/h18,23H,3-17,21-22H2,1-2H3,(H,24,25).
What are the key properties of 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid?
2-[(1,1-diamino-2-octyldecyl)amino]acetic acid has a molecular weight of 357.58 g/mol, XLogP of 4.35, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-diamino-2-octyldecyl)amino]acetic acid is sourced from PubChem (CID 87200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).