methyl 3-(2-aminopent-4-ynoylamino)propanoate

C9H14N2O3 — CID 115563198

IUPACmethyl 3-(2-aminopent-4-ynoylamino)propanoate
SMILESC#CCC(N)C(=O)NCCC(=O)OC
InChIInChI=1S/C9H14N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h1,7H,4-6,10H2,2H3,(H,11,13)
InChIKeyFLPFEYPAPZPCHC-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.98
Rot. Bonds5

About methyl 3-(2-aminopent-4-ynoylamino)propanoate

methyl 3-(2-aminopent-4-ynoylamino)propanoate (PubChem CID 115563198) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-(2-aminopent-4-ynoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopent-4-ynoylamino)propanoate
PubChem CID115563198
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 3-(2-aminopent-4-ynoylamino)propanoate
SMILESC#CCC(N)C(=O)NCCC(=O)OC
InChIInChI=1S/C9H14N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h1,7H,4-6,10H2,2H3,(H,11,13)
InChIKeyFLPFEYPAPZPCHC-UHFFFAOYSA-N
XLogP-0.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-propylpent-4-ynamide
CID 82668022
methyl 3-(2-aminobutanoylamino)propanoate
CID 61252896
2-amino-N-(5-amino-5-oxopentyl)pent-4-ynamide
CID 106235864
2-(2-aminopent-4-ynoylamino)-5-methoxy-5-oxopentanoic acid
CID 82786912
2-amino-N-(2-methoxypropyl)pent-4-ynamide
CID 102694961
2-amino-N-[2-(2-hydroxyethoxy)ethyl]pent-4-ynamide
CID 115563193
methyl 3-(prop-2-ynoylamino)propanoate
CID 61294653
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
methyl 3-(propan-2-ylcarbamothioylamino)propanoate
CID 115577210
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
CID 123593299
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopent-4-ynoylamino)propanoate?
The IUPAC name of methyl 3-(2-aminopent-4-ynoylamino)propanoate (CID 115563198) is methyl 3-(2-aminopent-4-ynoylamino)propanoate.
What is the SMILES notation for methyl 3-(2-aminopent-4-ynoylamino)propanoate?
The canonical SMILES for methyl 3-(2-aminopent-4-ynoylamino)propanoate is C#CCC(N)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-(2-aminopent-4-ynoylamino)propanoate?
The InChIKey is FLPFEYPAPZPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-7(10)9(13)11-6-5-8(12)14-2/h1,7H,4-6,10H2,2H3,(H,11,13).
What are the key properties of methyl 3-(2-aminopent-4-ynoylamino)propanoate?
methyl 3-(2-aminopent-4-ynoylamino)propanoate has a molecular weight of 198.22 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopent-4-ynoylamino)propanoate is sourced from PubChem (CID 115563198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).