methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate

C11H20N2O4 — CID 166176924

IUPACmethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C11H20N2O4/c1-6(2)9(11(16)17-5)13-10(15)7(3)12-8(4)14/h6-7,9H,1-5H3,(H,12,14)(H,13,15)/t7-,9-/m0/s1
InChIKeyRHDUVXUSBMPQOK-CBAPKCEASA-N
MW244.29 g/mol
LogP-0.18
Rot. Bonds5

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

methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate (PubChem CID 166176924) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
PubChem CID166176924
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C11H20N2O4/c1-6(2)9(11(16)17-5)13-10(15)7(3)12-8(4)14/h6-7,9H,1-5H3,(H,12,14)(H,13,15)/t7-,9-/m0/s1
InChIKeyRHDUVXUSBMPQOK-CBAPKCEASA-N
XLogP-0.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ala-Val
CID 96799
Val-Ala
CID 6992638
Glycyl-L-valine
CID 2724807
L-Valyl-L-valine
CID 107475
Glycylvaline
CID 97417
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Leucyl-leucine-methyl ester
CID 7016877
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
Alanylleucine zwitterion
CID 6992128
AV zwitterion
CID 6992383
{[(2S)-2-azaniumyl-3-methylbutanoyl]amino}acetate
CID 6993110

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate (CID 166176924) is methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The InChIKey is RHDUVXUSBMPQOK-CBAPKCEASA-N. The full InChI is InChI=1S/C11H20N2O4/c1-6(2)9(11(16)17-5)13-10(15)7(3)12-8(4)14/h6-7,9H,1-5H3,(H,12,14)(H,13,15)/t7-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate has a molecular weight of 244.29 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 166176924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).