methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate

C15H27N3O5 — CID 134719521

IUPACmethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H27N3O5/c1-8(2)7-12(14(21)17-10(4)15(22)23-6)18-13(20)9(3)16-11(5)19/h8-10,12H,7H2,1-6H3,(H,16,19)(H,17,21)(H,18,20)/t9-,10-,12+/m0/s1
InChIKeyAUAGMYCQABLHDY-JBLDHEPKSA-N
MW329.40 g/mol
LogP-0.28
Rot. Bonds8

About methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 134719521) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID134719521
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H27N3O5/c1-8(2)7-12(14(21)17-10(4)15(22)23-6)18-13(20)9(3)16-11(5)19/h8-10,12H,7H2,1-6H3,(H,16,19)(H,17,21)(H,18,20)/t9-,10-,12+/m0/s1
InChIKeyAUAGMYCQABLHDY-JBLDHEPKSA-N
XLogP-0.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 134719521) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is AUAGMYCQABLHDY-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-8(2)7-12(14(21)17-10(4)15(22)23-6)18-13(20)9(3)16-11(5)19/h8-10,12H,7H2,1-6H3,(H,16,19)(H,17,21)(H,18,20)/t9-,10-,12+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 329.40 g/mol, XLogP of -0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 134719521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).