methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate

C12H24N2O3 — CID 43707626

IUPACmethyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(N)CC(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)6-9(13)11(15)14-10(8(3)4)12(16)17-5/h7-10H,6,13H2,1-5H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyMGPDOPDWUWTGBR-AXDSSHIGSA-N
MW244.33 g/mol
LogP0.67
Rot. Bonds6

About methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate (PubChem CID 43707626) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
PubChem CID43707626
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(N)CC(C)C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)6-9(13)11(15)14-10(8(3)4)12(16)17-5/h7-10H,6,13H2,1-5H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyMGPDOPDWUWTGBR-AXDSSHIGSA-N
XLogP0.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
CID 15017829
methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
CID 81083004
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
CID 71397854
methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
CID 57114090
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate (CID 43707626) is methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C(N)CC(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate?
The InChIKey is MGPDOPDWUWTGBR-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)6-9(13)11(15)14-10(8(3)4)12(16)17-5/h7-10H,6,13H2,1-5H3,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43707626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).