(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid

C13H26N2O4 — CID 51356564

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid
SMILESCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-5-6-9(14)11(16)12(17)15-10(13(18)19)7-8(2)3/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1
InChIKeyXXSHURCWLLVTBO-VWYCJHECSA-N
MW274.36 g/mol
LogP0.48
Rot. Bonds9

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid (PubChem CID 51356564) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid
PubChem CID51356564
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid
SMILESCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-5-6-9(14)11(16)12(17)15-10(13(18)19)7-8(2)3/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1
InChIKeyXXSHURCWLLVTBO-VWYCJHECSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid (CID 51356564) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid is CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XXSHURCWLLVTBO-VWYCJHECSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-5-6-9(14)11(16)12(17)15-10(13(18)19)7-8(2)3/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic 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-[[(2S,3R)-3-amino-2-hydroxyheptanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 51356564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).