(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid

C13H24N2O5 — CID 88665994

IUPAC(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-7(2)5-10(11(17)6-12(18)19)15-13(20)8(3)14-9(4)16/h7-8,10-11,17H,5-6H2,1-4H3,(H,14,16)(H,15,20)(H,18,19)/t8-,10-,11-/m0/s1
InChIKeyFOQGXHJOOCZRFP-LSJOCFKGSA-N
MW288.34 g/mol
LogP-0.12
Rot. Bonds8

About (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 88665994) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid
PubChem CID88665994
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C13H24N2O5/c1-7(2)5-10(11(17)6-12(18)19)15-13(20)8(3)14-9(4)16/h7-8,10-11,17H,5-6H2,1-4H3,(H,14,16)(H,15,20)(H,18,19)/t8-,10-,11-/m0/s1
InChIKeyFOQGXHJOOCZRFP-LSJOCFKGSA-N
XLogP-0.12
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid (CID 88665994) is (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is FOQGXHJOOCZRFP-LSJOCFKGSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-7(2)5-10(11(17)6-12(18)19)15-13(20)8(3)14-9(4)16/h7-8,10-11,17H,5-6H2,1-4H3,(H,14,16)(H,15,20)(H,18,19)/t8-,10-,11-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 288.34 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 88665994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).