methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate

C13H23N3O5 — CID 101446287

IUPACmethyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)16-13(4,5)12(20)15-8(2)11(19)21-6/h7-8H,1-6H3,(H,14,17)(H,15,20)(H,16,18)/t7-,8-/m0/s1
InChIKeyULFKBCFRZAQUFD-YUMQZZPRSA-N
MW301.34 g/mol
LogP-0.92
Rot. Bonds6

About methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate

methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate (PubChem CID 101446287) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate
PubChem CID101446287
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)16-13(4,5)12(20)15-8(2)11(19)21-6/h7-8H,1-6H3,(H,14,17)(H,15,20)(H,16,18)/t7-,8-/m0/s1
InChIKeyULFKBCFRZAQUFD-YUMQZZPRSA-N
XLogP-0.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate with MolForge

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Related Compounds

(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate
CID 6992112
Ala-Ala-Ala
CID 5478845
{[(2S)-2-ammoniopropanoyl]amino}acetate
CID 6998028
Ala-Ala zwitterion
CID 6992372
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
CID 5242513
CID 5242513
L-Alanylglycylglycylglycine
CID 6427055
Ala-Ala-Gly
CID 7010590
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
H-Ala-Ala-D-Ala-OH
CID 111104
H-Ala-D-Ala-Ala-OH
CID 7017967

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate (CID 101446287) is methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate?
The InChIKey is ULFKBCFRZAQUFD-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7(14-9(3)17)10(18)16-13(4,5)12(20)15-8(2)11(19)21-6/h7-8H,1-6H3,(H,14,17)(H,15,20)(H,16,18)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate?
methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate has a molecular weight of 301.34 g/mol, XLogP of -0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoate is sourced from PubChem (CID 101446287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).