(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide

C12H24N4O4 — CID 138591531

IUPAC(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O
InChIInChI=1S/C12H24N4O4/c1-7(17)10(15-8(2)18)12(20)16-9(11(14)19)5-3-4-6-13/h7,9-10,17H,3-6,13H2,1-2H3,(H2,14,19)(H,15,18)(H,16,20)/t7-,9-,10-/m0/s1
InChIKeyIZUAIGPIJGKFIH-HGNGGELXSA-N
MW288.35 g/mol
LogP-2.03
Rot. Bonds9

About (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide (PubChem CID 138591531) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
PubChem CID138591531
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O
InChIInChI=1S/C12H24N4O4/c1-7(17)10(15-8(2)18)12(20)16-9(11(14)19)5-3-4-6-13/h7,9-10,17H,3-6,13H2,1-2H3,(H2,14,19)(H,15,18)(H,16,20)/t7-,9-,10-/m0/s1
InChIKeyIZUAIGPIJGKFIH-HGNGGELXSA-N
XLogP-2.03
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanamide
CID 102003716
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100
(2R)-2-acetamido-6-amino-N-[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,4-diamino-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155542617
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18239260
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
CID 118796813
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18491271
(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 88666635
(3R)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 175690338
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162673388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide (CID 138591531) is (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide?
The InChIKey is IZUAIGPIJGKFIH-HGNGGELXSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-7(17)10(15-8(2)18)12(20)16-9(11(14)19)5-3-4-6-13/h7,9-10,17H,3-6,13H2,1-2H3,(H2,14,19)(H,15,18)(H,16,20)/t7-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide?
(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide has a molecular weight of 288.35 g/mol, XLogP of -2.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 138591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).