3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid

C10H16N2O4S — CID 106431055

IUPAC3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
SMILESC#CCSCCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-3-5-17-6-4-11-10(15)12-8(7-16-2)9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15)
InChIKeyPTYULXZQUNHNDX-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.25
Rot. Bonds8

About 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid

3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 106431055) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID106431055
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
SMILESC#CCSCCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-3-5-17-6-4-11-10(15)12-8(7-16-2)9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15)
InChIKeyPTYULXZQUNHNDX-UHFFFAOYSA-N
XLogP-0.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid (CID 106431055) is 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid is C#CCSCCNC(=O)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is PTYULXZQUNHNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-3-5-17-6-4-11-10(15)12-8(7-16-2)9(13)14/h1,8H,4-7H2,2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid?
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 260.31 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106431055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).