2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid

C9H15N3O4S — CID 58185105

IUPAC2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid
SMILESC=C(CNC(=O)CNC(=O)CS)NCC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6(10-4-9(15)16)2-11-7(13)3-12-8(14)5-17/h10,17H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyAPIUBNVPRXVPLF-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.66
Rot. Bonds8

About 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid

2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid (PubChem CID 58185105) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid
PubChem CID58185105
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid
SMILESC=C(CNC(=O)CNC(=O)CS)NCC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6(10-4-9(15)16)2-11-7(13)3-12-8(14)5-17/h10,17H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyAPIUBNVPRXVPLF-UHFFFAOYSA-N
XLogP-1.66
TPSA107.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid?
The IUPAC name of 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid (CID 58185105) is 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid is C=C(CNC(=O)CNC(=O)CS)NCC(=O)O.
What is the InChIKey of 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid?
The InChIKey is APIUBNVPRXVPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-6(10-4-9(15)16)2-11-7(13)3-12-8(14)5-17/h10,17H,1-5H2,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid?
2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid has a molecular weight of 261.30 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]prop-1-en-2-ylamino]acetic acid is sourced from PubChem (CID 58185105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).