2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid

C8H12N2O3 — CID 79274290

IUPAC2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@H](C)N
InChIInChI=1S/C8H12N2O3/c1-3-4-10(5-7(11)12)8(13)6(2)9/h1,6H,4-5,9H2,2H3,(H,11,12)/t6-/m0/s1
InChIKeyJFHGOBLGIHVPNX-LURJTMIESA-N
MW184.19 g/mol
LogP-1.12
Rot. Bonds4

About 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid

2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79274290) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid
PubChem CID79274290
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)[C@H](C)N
InChIInChI=1S/C8H12N2O3/c1-3-4-10(5-7(11)12)8(13)6(2)9/h1,6H,4-5,9H2,2H3,(H,11,12)/t6-/m0/s1
InChIKeyJFHGOBLGIHVPNX-LURJTMIESA-N
XLogP-1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid (CID 79274290) is 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)[C@H](C)N.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is JFHGOBLGIHVPNX-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-4-10(5-7(11)12)8(13)6(2)9/h1,6H,4-5,9H2,2H3,(H,11,12)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid?
2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 184.19 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).