(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid

C13H26N2O4 — CID 10588397

IUPAC(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
SMILESCCCCC[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-4-5-6-7-9(14)11(16)12(17)15-10(8(2)3)13(18)19/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
InChIKeyOQQQLESSZVHSFL-GARJFASQSA-N
MW274.36 g/mol
LogP0.48
Rot. Bonds9

About (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid (PubChem CID 10588397) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
PubChem CID10588397
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
SMILESCCCCC[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O4/c1-4-5-6-7-9(14)11(16)12(17)15-10(8(2)3)13(18)19/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
InChIKeyOQQQLESSZVHSFL-GARJFASQSA-N
XLogP0.48
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Valinoctin A
CID 10468589
Valinoctin B
CID 11778868
(S)-2-((R)-3-Amino-4-cyclohexyl-2-hydroxy-butyrylamino)-propionic acid ethyl ester
CID 9922371
(S)-2-((R)-3-Amino-5-cyclohexyl-2-hydroxy-pentanoylamino)-propionic acid ethyl ester
CID 44381689
2-((2S,3R)-3-Amino-4-cyclohexyl-2-hydroxy-butyrylamino)-2-methyl-propionic acid ethyl ester
CID 44381690
(S)-2-((2S,3R)-3-Amino-4-cyclohexyl-2-hydroxy-butyrylamino)-propionic acid ethyl ester
CID 44381916
2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-4-methyl-pentanoic acid
CID 51356263
(S)-2-((R)-3-Amino-2-hydroxy-heptanoylamino)-propionic acid ethyl ester
CID 15516888
Bestatin Impurity 3
CID 54394267
(2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 90655737
L-isoserine-L-valine-L-leucyl (16h)
CID 129625847
L-isoserine-L-leucyl-L-valine (16i)
CID 129625848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid (CID 10588397) is (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid is CCCCC[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OQQQLESSZVHSFL-GARJFASQSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-5-6-7-9(14)11(16)12(17)15-10(8(2)3)13(18)19/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10588397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).