methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate

C9H18N2O3 — CID 10943550

IUPACmethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)4-7(10)9(13)11-5-8(12)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyQWZYDRRCPIDYNS-ZETCQYMHSA-N
MW202.25 g/mol
LogP-0.35
Rot. Bonds5

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

methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate (PubChem CID 10943550) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate
PubChem CID10943550
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Namemethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C9H18N2O3/c1-6(2)4-7(10)9(13)11-5-8(12)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyQWZYDRRCPIDYNS-ZETCQYMHSA-N
XLogP-0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate (CID 10943550) is methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate?
The InChIKey is QWZYDRRCPIDYNS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(2)4-7(10)9(13)11-5-8(12)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,13)/t7-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate?
methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate has a molecular weight of 202.25 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 10943550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).