(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid

C14H28N2O4 — CID 11778868

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)CC[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-,11+,12+/m1/s1
InChIKeyVLUDHYVPNMGNDL-WSWARRKISA-N
MW288.39 g/mol
LogP0.73
Rot. Bonds9

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid (PubChem CID 11778868) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid
PubChem CID11778868
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)CC[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-,11+,12+/m1/s1
InChIKeyVLUDHYVPNMGNDL-WSWARRKISA-N
XLogP0.73
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224555
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18254684
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-3-methylbutanoic acid
CID 18223804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid (CID 11778868) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid is CCC(C)CC[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid?
The InChIKey is VLUDHYVPNMGNDL-WSWARRKISA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9?,10-,11+,12+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid has a molecular weight of 288.39 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11778868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).