(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid

C14H21N3O4 — CID 91009886

IUPAC(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid
SMILESCc1ncc(C=O)c(CN[C@@H](CCCCN)C(=O)O)c1O
InChIInChI=1S/C14H21N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,8,12,17,19H,2-5,7,15H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyYUOSIXBGIZUGFS-LBPRGKRZSA-N
MW295.34 g/mol
LogP0.58
Rot. Bonds9

About (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid

(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid (PubChem CID 91009886) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid
PubChem CID91009886
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid
SMILESCc1ncc(C=O)c(CN[C@@H](CCCCN)C(=O)O)c1O
InChIInChI=1S/C14H21N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,8,12,17,19H,2-5,7,15H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyYUOSIXBGIZUGFS-LBPRGKRZSA-N
XLogP0.58
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
CID 172706015
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
CID 158319620
bis(2-aminoacetic acid);(2S)-6-amino-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]hexanoic acid;1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;(2S)-2,4-diamino-4-oxobutanoic acid
CID 162227125
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid
CID 5326963
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid (CID 91009886) is (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid is Cc1ncc(C=O)c(CN[C@@H](CCCCN)C(=O)O)c1O.
What is the InChIKey of (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid?
The InChIKey is YUOSIXBGIZUGFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-13(19)11(10(8-18)6-16-9)7-17-12(14(20)21)4-2-3-5-15/h6,8,12,17,19H,2-5,7,15H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid?
(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid is sourced from PubChem (CID 91009886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).