(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid

C12H25N3O5 — CID 87564744

IUPAC(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid
SMILESCCCC[C@H](NN(O)[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N3O5/c1-2-3-6-9(11(16)17)14-15(20)10(12(18)19)7-4-5-8-13/h9-10,14,20H,2-8,13H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeySPIZPNKPOATXFB-UWVGGRQHSA-N
MW291.35 g/mol
LogP0.41
Rot. Bonds12

About (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid

(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid (PubChem CID 87564744) has the molecular formula C12H25N3O5 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid
PubChem CID87564744
Molecular FormulaC12H25N3O5
Molecular Weight291.35 g/mol
Exact Mass291.18
IUPAC Name(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid
SMILESCCCC[C@H](NN(O)[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N3O5/c1-2-3-6-9(11(16)17)14-15(20)10(12(18)19)7-4-5-8-13/h9-10,14,20H,2-8,13H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeySPIZPNKPOATXFB-UWVGGRQHSA-N
XLogP0.41
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
6-amino-2-(dihydroxyamino)hexanoic acid;2-aminohexanoic acid
CID 135340868
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
(2S)-6-amino-2-(2-butylhydrazinyl)hexanoic acid
CID 87447047
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
5-amino-2-[amino(pentyl)amino]pentanoic acid
CID 88759033

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid (CID 87564744) is (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid is CCCC[C@H](NN(O)[C@@H](CCCCN)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid?
The InChIKey is SPIZPNKPOATXFB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25N3O5/c1-2-3-6-9(11(16)17)14-15(20)10(12(18)19)7-4-5-8-13/h9-10,14,20H,2-8,13H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid?
(2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.41, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[[(1S)-1-carboxypentyl]amino]-hydroxyamino]hexanoic acid is sourced from PubChem (CID 87564744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).