(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid

C13H26N2O4 — CID 90655731

IUPAC(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(O)[C@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-7(2)5-9(14)11(16)12(17)15-10(13(18)19)6-8(3)4/h7-11,16H,5-6,14H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1
InChIKeyGPOZZLLZFGFHTR-JKIOLJMWSA-N
MW274.36 g/mol
LogP0.34
Rot. Bonds8

About (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid (PubChem CID 90655731) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid
PubChem CID90655731
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(O)[C@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-7(2)5-9(14)11(16)12(17)15-10(13(18)19)6-8(3)4/h7-11,16H,5-6,14H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1
InChIKeyGPOZZLLZFGFHTR-JKIOLJMWSA-N
XLogP0.34
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Amastatin
CID 439518
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10336627
Valinoctin A
CID 10468589
Valinoctin B
CID 11778868
[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium
CID 78226022
(S)-2-((R)-3-Amino-4-cyclohexyl-2-hydroxy-butyrylamino)-propionic acid ethyl ester
CID 9922371
H-bAla(2S-OH,3R-iBu)-Pro-Ala-NH2
CID 11724034
2-[2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-succinic acid
CID 44355709
(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
3-Amino-2-hydroxy-5-methyl-hexanoic acid {2-methyl-1-[2-methyl-1-(3-methyl-butylcarbamoyl)-propylcarbamoyl]-propyl}-amide
CID 90663254
H-bAla(2R-OH,3S-iBu)-D-Val-D-Val-D-Asp-OH
CID 95566324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid (CID 90655731) is (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(O)[C@H](N)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GPOZZLLZFGFHTR-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-7(2)5-9(14)11(16)12(17)15-10(13(18)19)6-8(3)4/h7-11,16H,5-6,14H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1.
What are the key properties of (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).