methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate

C12H19NO3 — CID 101422018

IUPACmethyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
SMILESC#CCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H19NO3/c1-5-6-7-11(14)13-10(8-9(2)3)12(15)16-4/h1,9-10H,6-8H2,2-4H3,(H,13,14)/t10-/m0/s1
InChIKeyCERNZXCQRKJTLF-JTQLQIEISA-N
MW225.29 g/mol
LogP1.10
Rot. Bonds6

About methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate

methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate (PubChem CID 101422018) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
PubChem CID101422018
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
SMILESC#CCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H19NO3/c1-5-6-7-11(14)13-10(8-9(2)3)12(15)16-4/h1,9-10H,6-8H2,2-4H3,(H,13,14)/t10-/m0/s1
InChIKeyCERNZXCQRKJTLF-JTQLQIEISA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Ethyl 2-acetamido-4-methylpentanoate
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methyl (2S,3S)-2-(2-aminoacetamido)-3-methylpentanoate hydrochloride
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methyl (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoate
CID 44298705
sodium (2R)-4-methyl-2-(2-methylbutanoylamino)pentanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate (CID 101422018) is methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate is C#CCCC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate?
The InChIKey is CERNZXCQRKJTLF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-11(14)13-10(8-9(2)3)12(15)16-4/h1,9-10H,6-8H2,2-4H3,(H,13,14)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate?
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate has a molecular weight of 225.29 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate is sourced from PubChem (CID 101422018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).