2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid

C8H11N3O4 — CID 61192699

IUPAC2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid
SMILESC#CCNC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H11N3O4/c1-2-3-9-8(15)11-4-6(12)10-5-7(13)14/h1H,3-5H2,(H,10,12)(H,13,14)(H2,9,11,15)
InChIKeyOWQFAOWNCOJFDY-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.88
Rot. Bonds5

About 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid

2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid (PubChem CID 61192699) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid
PubChem CID61192699
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid
SMILESC#CCNC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H11N3O4/c1-2-3-9-8(15)11-4-6(12)10-5-7(13)14/h1H,3-5H2,(H,10,12)(H,13,14)(H2,9,11,15)
InChIKeyOWQFAOWNCOJFDY-UHFFFAOYSA-N
XLogP-1.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]acetyl]amino]acetic acid
CID 61197433
2-[[2-(2,3-dimethylbutylcarbamoylamino)acetyl]amino]acetic acid
CID 64598626
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
2-[[2-(2,3,3-trimethylbutylcarbamoylamino)acetyl]amino]acetic acid
CID 83144191
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pentanamide
CID 49396489
2-(prop-2-ynylamino)acetic acid
CID 88693817
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
2-[[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(methoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 87757746
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
N-[2-(methylamino)-2-oxoethyl]-2-(prop-2-ynylamino)acetamide
CID 78912839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid (CID 61192699) is 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid is C#CCNC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid?
The InChIKey is OWQFAOWNCOJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-3-9-8(15)11-4-6(12)10-5-7(13)14/h1H,3-5H2,(H,10,12)(H,13,14)(H2,9,11,15).
What are the key properties of 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid?
2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid has a molecular weight of 213.19 g/mol, XLogP of -1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 61192699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).