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

C12H24N2O3 — CID 107144854

IUPAC(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
SMILESCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H24N2O3/c1-4-6-7-9(13)11(15)14-10(12(16)17)8(3)5-2/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-,10-/m0/s1
InChIKeyLQWQGLKEATVLPR-AGROOBSYSA-N
MW244.33 g/mol
LogP1.12
Rot. Bonds8

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

(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid (PubChem CID 107144854) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
PubChem CID107144854
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
SMILESCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H24N2O3/c1-4-6-7-9(13)11(15)14-10(12(16)17)8(3)5-2/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-,10-/m0/s1
InChIKeyLQWQGLKEATVLPR-AGROOBSYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
CID 107144699
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 61158846
(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
CID 118409733
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid (CID 107144854) is (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid is CCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid?
The InChIKey is LQWQGLKEATVLPR-AGROOBSYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-7-9(13)11(15)14-10(12(16)17)8(3)5-2/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 107144854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).