2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid

C10H20N2O4 — CID 107144699

IUPAC2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCC[C@H](N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C10H20N2O4/c1-3-4-5-7(11)9(14)12-8(6(2)13)10(15)16/h6-8,13H,3-5,11H2,1-2H3,(H,12,14)(H,15,16)/t6?,7-,8?/m0/s1
InChIKeyCDRWSXFHDKXTDX-WTIBDHCWSA-N
MW232.28 g/mol
LogP-0.55
Rot. Bonds7

About 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid

2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 107144699) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
PubChem CID107144699
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCC[C@H](N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C10H20N2O4/c1-3-4-5-7(11)9(14)12-8(6(2)13)10(15)16/h6-8,13H,3-5,11H2,1-2H3,(H,12,14)(H,15,16)/t6?,7-,8?/m0/s1
InChIKeyCDRWSXFHDKXTDX-WTIBDHCWSA-N
XLogP-0.55
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
CID 118409733
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
CID 107144854
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22650826
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18483490
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18224109
2-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide;molecular hydrogen
CID 154643081
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)hexanamide
CID 107145775
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid (CID 107144699) is 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid is CCCC[C@H](N)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is CDRWSXFHDKXTDX-WTIBDHCWSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-3-4-5-7(11)9(14)12-8(6(2)13)10(15)16/h6-8,13H,3-5,11H2,1-2H3,(H,12,14)(H,15,16)/t6?,7-,8?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid?
2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107144699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).