(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid

C11H22N2O4 — CID 71397854

IUPAC(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
SMILESCO[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1
InChIKeyBIKGACINNSOHFH-VGMNWLOBSA-N
MW246.31 g/mol
LogP-0.04
Rot. Bonds7

About (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid

(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid (PubChem CID 71397854) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
PubChem CID71397854
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
SMILESCO[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1
InChIKeyBIKGACINNSOHFH-VGMNWLOBSA-N
XLogP-0.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid
CID 163146513
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18300641

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid (CID 71397854) is (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid is CO[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid?
The InChIKey is BIKGACINNSOHFH-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-6(2)5-8(12)10(14)13-9(11(15)16)7(3)17-4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid?
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 71397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).