2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid

C12H21NO6 — CID 142455224

IUPAC2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)O)C(=O)OC(C)C(=O)O
InChIInChI=1S/C12H21NO6/c1-6(2)5-9(13-10(15)7(3)14)12(18)19-8(4)11(16)17/h6-9,14H,5H2,1-4H3,(H,13,15)(H,16,17)/t7?,8?,9-/m0/s1
InChIKeyGNIAAKBJZHWCRX-HACHORDNSA-N
MW275.30 g/mol
LogP-0.09
Rot. Bonds7

About 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid

2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid (PubChem CID 142455224) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid
PubChem CID142455224
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)O)C(=O)OC(C)C(=O)O
InChIInChI=1S/C12H21NO6/c1-6(2)5-9(13-10(15)7(3)14)12(18)19-8(4)11(16)17/h6-9,14H,5H2,1-4H3,(H,13,15)(H,16,17)/t7?,8?,9-/m0/s1
InChIKeyGNIAAKBJZHWCRX-HACHORDNSA-N
XLogP-0.09
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid?
The IUPAC name of 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid (CID 142455224) is 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid?
The canonical SMILES for 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid is CC(C)C[C@H](NC(=O)C(C)O)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid?
The InChIKey is GNIAAKBJZHWCRX-HACHORDNSA-N. The full InChI is InChI=1S/C12H21NO6/c1-6(2)5-9(13-10(15)7(3)14)12(18)19-8(4)11(16)17/h6-9,14H,5H2,1-4H3,(H,13,15)(H,16,17)/t7?,8?,9-/m0/s1.
What are the key properties of 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid?
2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid has a molecular weight of 275.30 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-hydroxypropanoylamino)-4-methylpentanoyl]oxypropanoic acid is sourced from PubChem (CID 142455224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).