2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid

C17H37N3O6 — CID 174666558

IUPAC2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid
SMILESCCCC(N)C(=O)O.CCCCC(N)C(=O)O.CCCCNCC(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2/c1-2-3-4-7-5-6(8)9;1-2-3-4-5(7)6(8)9;1-2-3-4(6)5(7)8/h7H,2-5H2,1H3,(H,8,9);5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyYJHDZDDDZJZSLL-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.25
Rot. Bonds12

About 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid

2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid (PubChem CID 174666558) has the molecular formula C17H37N3O6 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid.

Molecular Properties

Compound Name2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid
PubChem CID174666558
Molecular FormulaC17H37N3O6
Molecular Weight379.50 g/mol
Exact Mass379.27
IUPAC Name2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid
SMILESCCCC(N)C(=O)O.CCCCC(N)C(=O)O.CCCCNCC(=O)O
InChIInChI=1S/2C6H13NO2.C5H11NO2/c1-2-3-4-7-5-6(8)9;1-2-3-4-5(7)6(8)9;1-2-3-4(6)5(7)8/h7H,2-5H2,1H3,(H,8,9);5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)
InChIKeyYJHDZDDDZJZSLL-UHFFFAOYSA-N
XLogP1.25
TPSA175.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
2-aminopentanoic acid;pentanoic acid
CID 158644900
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
4-aminobutanoic acid;(2S)-2-aminopentanoic acid
CID 18598089
(2S)-2-aminohexanoic acid;hept-6-enoic acid
CID 160706066

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid?
The IUPAC name of 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid (CID 174666558) is 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid.
What is the SMILES notation for 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid?
The canonical SMILES for 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid is CCCC(N)C(=O)O.CCCCC(N)C(=O)O.CCCCNCC(=O)O.
What is the InChIKey of 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid?
The InChIKey is YJHDZDDDZJZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13NO2.C5H11NO2/c1-2-3-4-7-5-6(8)9;1-2-3-4-5(7)6(8)9;1-2-3-4(6)5(7)8/h7H,2-5H2,1H3,(H,8,9);5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid?
2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid has a molecular weight of 379.50 g/mol, XLogP of 1.25, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanoic acid;2-aminopentanoic acid;2-(butylamino)acetic acid is sourced from PubChem (CID 174666558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).