(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid

C11H22N2O4 — CID 100981415

IUPAC(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(N)C(O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-5(2)7(12)9(14)10(15)13-8(6(3)4)11(16)17/h5-9,14H,12H2,1-4H3,(H,13,15)(H,16,17)/t7?,8-,9?/m0/s1
InChIKeyXMWRFIFYIHFAIO-MGURRDGZSA-N
MW246.31 g/mol
LogP-0.44
Rot. Bonds6

About (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid (PubChem CID 100981415) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid
PubChem CID100981415
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(N)C(O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O4/c1-5(2)7(12)9(14)10(15)13-8(6(3)4)11(16)17/h5-9,14H,12H2,1-4H3,(H,13,15)(H,16,17)/t7?,8-,9?/m0/s1
InChIKeyXMWRFIFYIHFAIO-MGURRDGZSA-N
XLogP-0.44
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid (CID 100981415) is (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid is CC(C)C(N)C(O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid?
The InChIKey is XMWRFIFYIHFAIO-MGURRDGZSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-5(2)7(12)9(14)10(15)13-8(6(3)4)11(16)17/h5-9,14H,12H2,1-4H3,(H,13,15)(H,16,17)/t7?,8-,9?/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-hydroxy-4-methylpentanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 100981415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).