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

C14H25N3O5 — CID 134781513

IUPACmethyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C14H25N3O5/c1-8(2)6-11(14(21)15-7-12(19)22-5)17-13(20)9(3)16-10(4)18/h8-9,11H,6-7H2,1-5H3,(H,15,21)(H,16,18)(H,17,20)/t9-,11+/m0/s1
InChIKeyYKEYCFCGBQCOIK-GXSJLCMTSA-N
MW315.37 g/mol
LogP-0.67
Rot. Bonds8

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

methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate (PubChem CID 134781513) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate
PubChem CID134781513
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Namemethyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C14H25N3O5/c1-8(2)6-11(14(21)15-7-12(19)22-5)17-13(20)9(3)16-10(4)18/h8-9,11H,6-7H2,1-5H3,(H,15,21)(H,16,18)(H,17,20)/t9-,11+/m0/s1
InChIKeyYKEYCFCGBQCOIK-GXSJLCMTSA-N
XLogP-0.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate (CID 134781513) is methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate?
The InChIKey is YKEYCFCGBQCOIK-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-8(2)6-11(14(21)15-7-12(19)22-5)17-13(20)9(3)16-10(4)18/h8-9,11H,6-7H2,1-5H3,(H,15,21)(H,16,18)(H,17,20)/t9-,11+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate?
methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate has a molecular weight of 315.37 g/mol, XLogP of -0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 134781513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).